2-formyl-3-methoxybenzonitrile

C9H7NO2 — CID 122401577

IUPAC2-formyl-3-methoxybenzonitrile
SMILESCOc1cccc(C#N)c1C=O
InChIInChI=1S/C9H7NO2/c1-12-9-4-2-3-7(5-10)8(9)6-11/h2-4,6H,1H3
InChIKeyIFRBZORUZKAKOW-UHFFFAOYSA-N
MW161.16 g/mol
LogP1.38
Rot. Bonds2

About 2-formyl-3-methoxybenzonitrile

2-formyl-3-methoxybenzonitrile (PubChem CID 122401577) has the molecular formula C9H7NO2 and a molecular weight of 161.16 g/mol. Its IUPAC name is 2-formyl-3-methoxybenzonitrile.

Molecular Properties

Compound Name2-formyl-3-methoxybenzonitrile
PubChem CID122401577
Molecular FormulaC9H7NO2
Molecular Weight161.16 g/mol
Exact Mass161.05
IUPAC Name2-formyl-3-methoxybenzonitrile
SMILESCOc1cccc(C#N)c1C=O
InChIInChI=1S/C9H7NO2/c1-12-9-4-2-3-7(5-10)8(9)6-11/h2-4,6H,1H3
InChIKeyIFRBZORUZKAKOW-UHFFFAOYSA-N
XLogP1.38
TPSA50.09 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms12
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500161.16
LogP ≤ 51.38
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

2-fluoro-3-formyl-4-methoxybenzonitrile
CID 131267747
N-(2-cyano-6-methoxyphenyl)formamide
CID 107468180
1-formyl-6,7-dimethoxynaphthalene-2-carbonitrile
CID 130385244
3-cyano-2-formyl-6-methoxybenzamide
CID 171013227
3-bromo-2-formylbenzonitrile
CID 119020859
(2-cyano-6-methoxyphenyl) benzenesulfonate
CID 91680043
5-acetyl-2-formyl-3-methoxybenzonitrile
CID 171013495
2-ethyl-3-methoxybenzonitrile
CID 91882343
2-cyclopentyloxy-3-methoxybenzonitrile
CID 117309455
2-(dimethoxymethyl)-6-methoxybenzaldehyde
CID 10443088
3,4-diformyl-2-methoxybenzonitrile
CID 171028234
6,7-dimethoxynaphthalene-1-carbonitrile
CID 67115291

Frequently Asked Questions

What is the IUPAC name of 2-formyl-3-methoxybenzonitrile?
The IUPAC name of 2-formyl-3-methoxybenzonitrile (CID 122401577) is 2-formyl-3-methoxybenzonitrile.
What is the SMILES notation for 2-formyl-3-methoxybenzonitrile?
The canonical SMILES for 2-formyl-3-methoxybenzonitrile is COc1cccc(C#N)c1C=O.
What is the InChIKey of 2-formyl-3-methoxybenzonitrile?
The InChIKey is IFRBZORUZKAKOW-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H7NO2/c1-12-9-4-2-3-7(5-10)8(9)6-11/h2-4,6H,1H3.
What are the key properties of 2-formyl-3-methoxybenzonitrile?
2-formyl-3-methoxybenzonitrile has a molecular weight of 161.16 g/mol, XLogP of 1.38, 2 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-formyl-3-methoxybenzonitrile is sourced from PubChem (CID 122401577), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).