3-cyano-4-methoxy-5-nitrobenzamide

C9H7N3O4 — CID 171031401

IUPAC3-cyano-4-methoxy-5-nitrobenzamide
SMILESCOc1c(C#N)cc(C(N)=O)cc1[N+](=O)[O-]
InChIInChI=1S/C9H7N3O4/c1-16-8-6(4-10)2-5(9(11)13)3-7(8)12(14)15/h2-3H,1H3,(H2,11,13)
InChIKeyNLVCUVVXCVKXNT-UHFFFAOYSA-N
MW221.17 g/mol
LogP0.57
Rot. Bonds3

About 3-cyano-4-methoxy-5-nitrobenzamide

3-cyano-4-methoxy-5-nitrobenzamide (PubChem CID 171031401) has the molecular formula C9H7N3O4 and a molecular weight of 221.17 g/mol. Its IUPAC name is 3-cyano-4-methoxy-5-nitrobenzamide.

Molecular Properties

Compound Name3-cyano-4-methoxy-5-nitrobenzamide
PubChem CID171031401
Molecular FormulaC9H7N3O4
Molecular Weight221.17 g/mol
Exact Mass221.04
IUPAC Name3-cyano-4-methoxy-5-nitrobenzamide
SMILESCOc1c(C#N)cc(C(N)=O)cc1[N+](=O)[O-]
InChIInChI=1S/C9H7N3O4/c1-16-8-6(4-10)2-5(9(11)13)3-7(8)12(14)15/h2-3H,1H3,(H2,11,13)
InChIKeyNLVCUVVXCVKXNT-UHFFFAOYSA-N
XLogP0.57
TPSA119.25 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500221.17
LogP ≤ 50.57
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

3-cyano-5-nitro-4-(trifluoromethyl)benzamide
CID 170996247
4-methoxy-3,5-dinitrobenzohydrazide
CID 4298975
4-cyano-3-nitro-5-(trifluoromethyl)benzamide
CID 170995990
4-methoxy-3-methyl-5-nitrobenzonitrile
CID 171031480
methyl 3-hydroxy-4-methoxy-5-nitrobenzoate
CID 171036678
5-acetyl-2-amino-3-nitrobenzonitrile
CID 171013852
3-acetyl-2-methoxy-4-nitrobenzonitrile
CID 131302602
methyl 3-amino-4-cyano-1-(4-methoxy-3,5-dinitrophenyl)pyrrole-2-carboxylate
CID 168550176
4-fluoro-3-methyl-5-nitrobenzamide
CID 118821864
2-(4-methoxy-3,5-dinitrophenyl)acetonitrile
CID 75487655
methyl 3-cyano-5-nitro-4-nitrosobenzoate
CID 155038497
3-iodo-5-methoxy-4-nitrobenzamide
CID 171011941

Frequently Asked Questions

What is the IUPAC name of 3-cyano-4-methoxy-5-nitrobenzamide?
The IUPAC name of 3-cyano-4-methoxy-5-nitrobenzamide (CID 171031401) is 3-cyano-4-methoxy-5-nitrobenzamide.
What is the SMILES notation for 3-cyano-4-methoxy-5-nitrobenzamide?
The canonical SMILES for 3-cyano-4-methoxy-5-nitrobenzamide is COc1c(C#N)cc(C(N)=O)cc1[N+](=O)[O-].
What is the InChIKey of 3-cyano-4-methoxy-5-nitrobenzamide?
The InChIKey is NLVCUVVXCVKXNT-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H7N3O4/c1-16-8-6(4-10)2-5(9(11)13)3-7(8)12(14)15/h2-3H,1H3,(H2,11,13).
What are the key properties of 3-cyano-4-methoxy-5-nitrobenzamide?
3-cyano-4-methoxy-5-nitrobenzamide has a molecular weight of 221.17 g/mol, XLogP of 0.57, 3 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-cyano-4-methoxy-5-nitrobenzamide is sourced from PubChem (CID 171031401), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).