N-cyano-3-methoxy-4-nitrobenzamide

C9H7N3O4 — CID 104783612

IUPACN-cyano-3-methoxy-4-nitrobenzamide
SMILESCOc1cc(C(=O)NC#N)ccc1[N+](=O)[O-]
InChIInChI=1S/C9H7N3O4/c1-16-8-4-6(9(13)11-5-10)2-3-7(8)12(14)15/h2-4H,1H3,(H,11,13)
InChIKeyMIJXHDSMATXKCH-UHFFFAOYSA-N
MW221.17 g/mol
LogP0.81
Rot. Bonds3

About N-cyano-3-methoxy-4-nitrobenzamide

N-cyano-3-methoxy-4-nitrobenzamide (PubChem CID 104783612) has the molecular formula C9H7N3O4 and a molecular weight of 221.17 g/mol. Its IUPAC name is N-cyano-3-methoxy-4-nitrobenzamide.

Molecular Properties

Compound NameN-cyano-3-methoxy-4-nitrobenzamide
PubChem CID104783612
Molecular FormulaC9H7N3O4
Molecular Weight221.17 g/mol
Exact Mass221.04
IUPAC NameN-cyano-3-methoxy-4-nitrobenzamide
SMILESCOc1cc(C(=O)NC#N)ccc1[N+](=O)[O-]
InChIInChI=1S/C9H7N3O4/c1-16-8-4-6(9(13)11-5-10)2-3-7(8)12(14)15/h2-4H,1H3,(H,11,13)
InChIKeyMIJXHDSMATXKCH-UHFFFAOYSA-N
XLogP0.81
TPSA105.26 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 ≤ 50.81
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

2-(3-methoxy-4-nitrobenzoyl)propanedinitrile
CID 104783464
N-(2-cyanopropyl)-3-methoxy-4-nitrobenzamide
CID 115621263
1-(3-methoxy-4-nitrophenyl)ethanone
CID 11679990
2-[(3-methoxy-4-nitrobenzoyl)amino]propanoic acid
CID 83767983
N-[1-(hydroxymethyl)cyclopentyl]-3-methoxy-4-nitrobenzamide
CID 115970064
N-(3-chloropyrazin-2-yl)-3-methoxy-4-nitrobenzamide
CID 102989249
2-methoxy-3-[(3-methoxy-4-nitrobenzoyl)amino]propanoic acid
CID 106107728
N-(3-bromopropyl)-3-methoxy-4-nitrobenzamide
CID 104783553
N-(1-chloropropan-2-yl)-3-methoxy-4-nitrobenzamide
CID 104784784
1-(3-methoxy-4-nitrophenyl)-2-methylpropan-1-one
CID 83969059
N-hex-5-ynyl-3-methoxy-4-nitrobenzamide
CID 103757993
N-[(3R)-hex-1-yn-3-yl]-3-methoxy-4-nitrobenzamide
CID 124680961

Frequently Asked Questions

What is the IUPAC name of N-cyano-3-methoxy-4-nitrobenzamide?
The IUPAC name of N-cyano-3-methoxy-4-nitrobenzamide (CID 104783612) is N-cyano-3-methoxy-4-nitrobenzamide.
What is the SMILES notation for N-cyano-3-methoxy-4-nitrobenzamide?
The canonical SMILES for N-cyano-3-methoxy-4-nitrobenzamide is COc1cc(C(=O)NC#N)ccc1[N+](=O)[O-].
What is the InChIKey of N-cyano-3-methoxy-4-nitrobenzamide?
The InChIKey is MIJXHDSMATXKCH-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H7N3O4/c1-16-8-4-6(9(13)11-5-10)2-3-7(8)12(14)15/h2-4H,1H3,(H,11,13).
What are the key properties of N-cyano-3-methoxy-4-nitrobenzamide?
N-cyano-3-methoxy-4-nitrobenzamide has a molecular weight of 221.17 g/mol, XLogP of 0.81, 3 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-cyano-3-methoxy-4-nitrobenzamide is sourced from PubChem (CID 104783612), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).