2-cyano-5-formyl-3-nitrobenzamide

C9H5N3O4 — CID 171018132

IUPAC2-cyano-5-formyl-3-nitrobenzamide
SMILESN#Cc1c(C(N)=O)cc(C=O)cc1[N+](=O)[O-]
InChIInChI=1S/C9H5N3O4/c10-3-7-6(9(11)14)1-5(4-13)2-8(7)12(15)16/h1-2,4H,(H2,11,14)
InChIKeyPHLGWDHNZKSRKN-UHFFFAOYSA-N
MW219.16 g/mol
LogP0.38
Rot. Bonds3

About 2-cyano-5-formyl-3-nitrobenzamide

2-cyano-5-formyl-3-nitrobenzamide (PubChem CID 171018132) has the molecular formula C9H5N3O4 and a molecular weight of 219.16 g/mol. Its IUPAC name is 2-cyano-5-formyl-3-nitrobenzamide.

Molecular Properties

Compound Name2-cyano-5-formyl-3-nitrobenzamide
PubChem CID171018132
Molecular FormulaC9H5N3O4
Molecular Weight219.16 g/mol
Exact Mass219.03
IUPAC Name2-cyano-5-formyl-3-nitrobenzamide
SMILESN#Cc1c(C(N)=O)cc(C=O)cc1[N+](=O)[O-]
InChIInChI=1S/C9H5N3O4/c10-3-7-6(9(11)14)1-5(4-13)2-8(7)12(15)16/h1-2,4H,(H2,11,14)
InChIKeyPHLGWDHNZKSRKN-UHFFFAOYSA-N
XLogP0.38
TPSA127.09 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500219.16
LogP ≤ 50.38
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'aldehyde', '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

(E)-3-(2-cyano-5-formyl-3-nitrophenyl)prop-2-enoic acid
CID 171018136
5-formyl-3-methoxy-2-nitrobenzamide
CID 171023186
2-cyano-3-methyl-5-nitrobenzamide
CID 171028348
2-cyano-6-formyl-3-nitrobenzamide
CID 171018265
4-bromo-3,5-dinitrobenzaldehyde
CID 91286899
4-formyl-2-methoxy-6-nitrobenzamide
CID 171023035
4-cyano-3-nitro-5-(trifluoromethyl)benzamide
CID 170995990
2-amino-4,5-dinitrobenzamide
CID 119012907
4-amino-5-nitrobenzene-1,2-dicarboxamide
CID 146673880
5-formyl-4-iodo-2-nitrobenzamide
CID 171016571
2-cyano-5-ethyl-3-nitrobenzoic acid
CID 119016246
5-(bromomethyl)-2-cyano-3-nitrobenzoic acid
CID 131617428

Frequently Asked Questions

What is the IUPAC name of 2-cyano-5-formyl-3-nitrobenzamide?
The IUPAC name of 2-cyano-5-formyl-3-nitrobenzamide (CID 171018132) is 2-cyano-5-formyl-3-nitrobenzamide.
What is the SMILES notation for 2-cyano-5-formyl-3-nitrobenzamide?
The canonical SMILES for 2-cyano-5-formyl-3-nitrobenzamide is N#Cc1c(C(N)=O)cc(C=O)cc1[N+](=O)[O-].
What is the InChIKey of 2-cyano-5-formyl-3-nitrobenzamide?
The InChIKey is PHLGWDHNZKSRKN-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H5N3O4/c10-3-7-6(9(11)14)1-5(4-13)2-8(7)12(15)16/h1-2,4H,(H2,11,14).
What are the key properties of 2-cyano-5-formyl-3-nitrobenzamide?
2-cyano-5-formyl-3-nitrobenzamide has a molecular weight of 219.16 g/mol, XLogP of 0.38, 3 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-cyano-5-formyl-3-nitrobenzamide is sourced from PubChem (CID 171018132), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).