2,3-diformyl-5-methylbenzonitrile

C10H7NO2 — CID 170996170

IUPAC2,3-diformyl-5-methylbenzonitrile
SMILESCc1cc(C#N)c(C=O)c(C=O)c1
InChIInChI=1S/C10H7NO2/c1-7-2-8(4-11)10(6-13)9(3-7)5-12/h2-3,5-6H,1H3
InChIKeyFNQCEVIEWBKNFH-UHFFFAOYSA-N
MW173.17 g/mol
LogP1.49
Rot. Bonds2

About 2,3-diformyl-5-methylbenzonitrile

2,3-diformyl-5-methylbenzonitrile (PubChem CID 170996170) has the molecular formula C10H7NO2 and a molecular weight of 173.17 g/mol. Its IUPAC name is 2,3-diformyl-5-methylbenzonitrile.

Molecular Properties

Compound Name2,3-diformyl-5-methylbenzonitrile
PubChem CID170996170
Molecular FormulaC10H7NO2
Molecular Weight173.17 g/mol
Exact Mass173.05
IUPAC Name2,3-diformyl-5-methylbenzonitrile
SMILESCc1cc(C#N)c(C=O)c(C=O)c1
InChIInChI=1S/C10H7NO2/c1-7-2-8(4-11)10(6-13)9(3-7)5-12/h2-3,5-6H,1H3
InChIKeyFNQCEVIEWBKNFH-UHFFFAOYSA-N
XLogP1.49
TPSA57.93 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500173.17
LogP ≤ 51.49
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'aldehyde', 'substructure': 'N/A'}

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Related Compounds

3-cyano-2-formyl-5-methylbenzoyl chloride
CID 171017519
3,5-dimethylphthalaldehyde
CID 23156924
4-fluoro-5-formyl-2-methylbenzonitrile
CID 59370534
2,4-difluoro-5-formyl-3-methylbenzonitrile
CID 139533736
3,4-diformyl-2-methoxybenzonitrile
CID 171028234
2-formyl-3,4-dimethylbenzonitrile
CID 89039539
(E)-3-(5-cyano-4-formyl-2-methylphenyl)prop-2-enoic acid
CID 171017147
4-(cyanomethyl)-2-formyl-5-methylbenzonitrile
CID 171018460
5-acetyl-3-bromo-2-formylbenzonitrile
CID 171010134
2-acetyl-4-formyl-5-methylbenzonitrile
CID 171016667
5-acetyl-4-formyl-2-methylbenzonitrile
CID 171016816
2-acetyl-3-formyl-5-hydroxybenzonitrile
CID 171031228

Frequently Asked Questions

What is the IUPAC name of 2,3-diformyl-5-methylbenzonitrile?
The IUPAC name of 2,3-diformyl-5-methylbenzonitrile (CID 170996170) is 2,3-diformyl-5-methylbenzonitrile.
What is the SMILES notation for 2,3-diformyl-5-methylbenzonitrile?
The canonical SMILES for 2,3-diformyl-5-methylbenzonitrile is Cc1cc(C#N)c(C=O)c(C=O)c1.
What is the InChIKey of 2,3-diformyl-5-methylbenzonitrile?
The InChIKey is FNQCEVIEWBKNFH-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H7NO2/c1-7-2-8(4-11)10(6-13)9(3-7)5-12/h2-3,5-6H,1H3.
What are the key properties of 2,3-diformyl-5-methylbenzonitrile?
2,3-diformyl-5-methylbenzonitrile has a molecular weight of 173.17 g/mol, XLogP of 1.49, 2 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2,3-diformyl-5-methylbenzonitrile is sourced from PubChem (CID 170996170), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).