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347332-11-0 molecular structure
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2,5-dimethyl-1-(naphthalen-1-yl)-1H-pyrrole-3-carbaldehyde

ChemBase ID: 311551
Molecular Formular: C17H15NO
Molecular Mass: 249.3071
Monoisotopic Mass: 249.11536411
SMILES and InChIs

SMILES:
n1(c(cc(c1C)C=O)C)c1c2c(ccc1)cccc2
Canonical SMILES:
O=Cc1cc(n(c1C)c1cccc2c1cccc2)C
InChI:
InChI=1S/C17H15NO/c1-12-10-15(11-19)13(2)18(12)17-9-5-7-14-6-3-4-8-16(14)17/h3-11H,1-2H3
InChIKey:
VFVGOFDVIDSZQD-UHFFFAOYSA-N

Cite this record

CBID:311551 http://www.chembase.cn/molecule-311551.html

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NAMES AND DATABASE IDS

NAMES AND DATABASE IDS

Names Database IDs
IUPAC name
2,5-dimethyl-1-(naphthalen-1-yl)-1H-pyrrole-3-carbaldehyde
IUPAC Traditional name
2,5-dimethyl-1-(naphthalen-1-yl)pyrrole-3-carbaldehyde
Synonyms
2,5-dimethyl-1-(1-naphthyl)-1H-pyrrole-3-carbaldehyde
CAS Number
347332-11-0
MDL Number
MFCD02629378

DATA SOURCES

DATA SOURCES

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Data Source Data ID
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CALCULATED PROPERTIES

CALCULATED PROPERTIES

JChem
H Acceptors H Donor
LogD (pH = 5.5) 4.0358663  LogD (pH = 7.4) 4.0358663 
Log P 4.0358663  Molar Refractivity 89.144 cm3
Polarizability 31.373405 Å3 Polar Surface Area 22.0 Å2

PROPERTIES

PROPERTIES

Bioassay(PubChem)

DETAILS

DETAILS

REFERENCES

REFERENCES

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PATENTS

PATENTS

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INTERNET

INTERNET

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