3,4-diformyl-2-methoxybenzonitrile

C10H7NO3 — CID 171028234

IUPAC3,4-diformyl-2-methoxybenzonitrile
SMILESCOc1c(C#N)ccc(C=O)c1C=O
InChIInChI=1S/C10H7NO3/c1-14-10-7(4-11)2-3-8(5-12)9(10)6-13/h2-3,5-6H,1H3
InChIKeyCGUPUKJKYKZKJQ-UHFFFAOYSA-N
MW189.17 g/mol
LogP1.19
Rot. Bonds3

About 3,4-diformyl-2-methoxybenzonitrile

3,4-diformyl-2-methoxybenzonitrile (PubChem CID 171028234) has the molecular formula C10H7NO3 and a molecular weight of 189.17 g/mol. Its IUPAC name is 3,4-diformyl-2-methoxybenzonitrile.

Molecular Properties

Compound Name3,4-diformyl-2-methoxybenzonitrile
PubChem CID171028234
Molecular FormulaC10H7NO3
Molecular Weight189.17 g/mol
Exact Mass189.04
IUPAC Name3,4-diformyl-2-methoxybenzonitrile
SMILESCOc1c(C#N)ccc(C=O)c1C=O
InChIInChI=1S/C10H7NO3/c1-14-10-7(4-11)2-3-8(5-12)9(10)6-13/h2-3,5-6H,1H3
InChIKeyCGUPUKJKYKZKJQ-UHFFFAOYSA-N
XLogP1.19
TPSA67.16 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500189.17
LogP ≤ 51.19
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

3-acetyl-4-formyl-2-methoxybenzonitrile
CID 171012637
1,5-dimethoxynaphthalene-2,6-dicarbonitrile
CID 169050323
ethyl 6-cyano-3-formyl-2-methoxybenzoate
CID 134643564
1-formyl-6,7-dimethoxynaphthalene-2-carbonitrile
CID 130385244
2-fluoro-3-formyl-4-methoxybenzonitrile
CID 131267747
2,4-dimethoxybenzene-1,3-dicarbaldehyde
CID 11615337
2-formyl-3-methoxybenzonitrile
CID 122401577
4-bromo-2-methoxybenzene-1,3-dicarbaldehyde
CID 171003528
3-cyano-2-formyl-6-methoxybenzamide
CID 171013227
methyl 6-cyano-3-formyl-2-hydroxybenzoate
CID 131610965
methyl 3-cyano-4-formyl-2-methoxybenzoate
CID 134647318
4-cyano-2-methoxy-3-methylbenzenesulfonyl chloride
CID 118850184

Frequently Asked Questions

What is the IUPAC name of 3,4-diformyl-2-methoxybenzonitrile?
The IUPAC name of 3,4-diformyl-2-methoxybenzonitrile (CID 171028234) is 3,4-diformyl-2-methoxybenzonitrile.
What is the SMILES notation for 3,4-diformyl-2-methoxybenzonitrile?
The canonical SMILES for 3,4-diformyl-2-methoxybenzonitrile is COc1c(C#N)ccc(C=O)c1C=O.
What is the InChIKey of 3,4-diformyl-2-methoxybenzonitrile?
The InChIKey is CGUPUKJKYKZKJQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H7NO3/c1-14-10-7(4-11)2-3-8(5-12)9(10)6-13/h2-3,5-6H,1H3.
What are the key properties of 3,4-diformyl-2-methoxybenzonitrile?
3,4-diformyl-2-methoxybenzonitrile has a molecular weight of 189.17 g/mol, XLogP of 1.19, 3 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3,4-diformyl-2-methoxybenzonitrile is sourced from PubChem (CID 171028234), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).