2-(3-methoxy-4-nitrobenzoyl)propanedinitrile

C11H7N3O4 — CID 104783464

IUPAC2-(3-methoxy-4-nitrobenzoyl)propanedinitrile
SMILESCOc1cc(C(=O)C(C#N)C#N)ccc1[N+](=O)[O-]
InChIInChI=1S/C11H7N3O4/c1-18-10-4-7(2-3-9(10)14(16)17)11(15)8(5-12)6-13/h2-4,8H,1H3
InChIKeyRHWMZXVJQIGQHI-UHFFFAOYSA-N
MW245.19 g/mol
LogP1.45
Rot. Bonds4

About 2-(3-methoxy-4-nitrobenzoyl)propanedinitrile

2-(3-methoxy-4-nitrobenzoyl)propanedinitrile (PubChem CID 104783464) has the molecular formula C11H7N3O4 and a molecular weight of 245.19 g/mol. Its IUPAC name is 2-(3-methoxy-4-nitrobenzoyl)propanedinitrile.

Molecular Properties

Compound Name2-(3-methoxy-4-nitrobenzoyl)propanedinitrile
PubChem CID104783464
Molecular FormulaC11H7N3O4
Molecular Weight245.19 g/mol
Exact Mass245.04
IUPAC Name2-(3-methoxy-4-nitrobenzoyl)propanedinitrile
SMILESCOc1cc(C(=O)C(C#N)C#N)ccc1[N+](=O)[O-]
InChIInChI=1S/C11H7N3O4/c1-18-10-4-7(2-3-9(10)14(16)17)11(15)8(5-12)6-13/h2-4,8H,1H3
InChIKeyRHWMZXVJQIGQHI-UHFFFAOYSA-N
XLogP1.45
TPSA117.02 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500245.19
LogP ≤ 51.45
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

Analyze 2-(3-methoxy-4-nitrobenzoyl)propanedinitrile with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

1-(3-methoxy-4-nitrophenyl)-2-methylpropan-1-one
CID 83969059
N-cyano-3-methoxy-4-nitrobenzamide
CID 104783612
1-(3-methoxy-4-nitrophenyl)ethanone
CID 11679990
N-(2-cyanopropyl)-3-methoxy-4-nitrobenzamide
CID 115621263
2-cyano-2-(3-methoxy-4-nitrophenyl)acetic acid
CID 137477444
4-(1-chloroethenyl)-2-methoxy-1-nitrobenzene
CID 143994259
2-[(3-methoxy-4-nitrobenzoyl)amino]propanoic acid
CID 83767983
N-(3-hydroxy-2-methylpropyl)-3-methoxy-4-nitrobenzamide
CID 115749189
1-(3-methoxy-4-nitrophenyl)-3-methylsulfanylpropan-1-one
CID 104783510
N-(3-bromo-2-methylpropyl)-3-methoxy-4-nitrobenzamide
CID 104784829
N-(3-amino-2-methylpropyl)-3-methoxy-4-nitrobenzamide;hydrochloride
CID 119997019
N-[(3R)-hex-1-yn-3-yl]-3-methoxy-4-nitrobenzamide
CID 124680961

Frequently Asked Questions

What is the IUPAC name of 2-(3-methoxy-4-nitrobenzoyl)propanedinitrile?
The IUPAC name of 2-(3-methoxy-4-nitrobenzoyl)propanedinitrile (CID 104783464) is 2-(3-methoxy-4-nitrobenzoyl)propanedinitrile.
What is the SMILES notation for 2-(3-methoxy-4-nitrobenzoyl)propanedinitrile?
The canonical SMILES for 2-(3-methoxy-4-nitrobenzoyl)propanedinitrile is COc1cc(C(=O)C(C#N)C#N)ccc1[N+](=O)[O-].
What is the InChIKey of 2-(3-methoxy-4-nitrobenzoyl)propanedinitrile?
The InChIKey is RHWMZXVJQIGQHI-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H7N3O4/c1-18-10-4-7(2-3-9(10)14(16)17)11(15)8(5-12)6-13/h2-4,8H,1H3.
What are the key properties of 2-(3-methoxy-4-nitrobenzoyl)propanedinitrile?
2-(3-methoxy-4-nitrobenzoyl)propanedinitrile has a molecular weight of 245.19 g/mol, XLogP of 1.45, 4 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(3-methoxy-4-nitrobenzoyl)propanedinitrile is sourced from PubChem (CID 104783464), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).