3-chloro-N-(cyanomethyl)-4-nitrobenzamide

C9H6ClN3O3 — CID 82780665

IUPAC3-chloro-N-(cyanomethyl)-4-nitrobenzamide
SMILESN#CCNC(=O)c1ccc([N+](=O)[O-])c(Cl)c1
InChIInChI=1S/C9H6ClN3O3/c10-7-5-6(9(14)12-4-3-11)1-2-8(7)13(15)16/h1-2,5H,4H2,(H,12,14)
InChIKeyLRDYUACEPPNCOE-UHFFFAOYSA-N
MW239.62 g/mol
LogP1.50
Rot. Bonds3

About 3-chloro-N-(cyanomethyl)-4-nitrobenzamide

3-chloro-N-(cyanomethyl)-4-nitrobenzamide (PubChem CID 82780665) has the molecular formula C9H6ClN3O3 and a molecular weight of 239.62 g/mol. Its IUPAC name is 3-chloro-N-(cyanomethyl)-4-nitrobenzamide.

Molecular Properties

Compound Name3-chloro-N-(cyanomethyl)-4-nitrobenzamide
PubChem CID82780665
Molecular FormulaC9H6ClN3O3
Molecular Weight239.62 g/mol
Exact Mass239.01
IUPAC Name3-chloro-N-(cyanomethyl)-4-nitrobenzamide
SMILESN#CCNC(=O)c1ccc([N+](=O)[O-])c(Cl)c1
InChIInChI=1S/C9H6ClN3O3/c10-7-5-6(9(14)12-4-3-11)1-2-8(7)13(15)16/h1-2,5H,4H2,(H,12,14)
InChIKeyLRDYUACEPPNCOE-UHFFFAOYSA-N
XLogP1.50
TPSA96.03 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500239.62
LogP ≤ 51.50
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'cyanamide', '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

N-(2-acetamidoethyl)-3-chloro-4-nitrobenzamide
CID 82781778
N-(cyanomethyl)-4-fluoro-3-nitrobenzamide
CID 61249673
3-chloro-N-(2-cyanobutan-2-yl)-4-nitrobenzamide
CID 103873377
3-chloro-4-nitro-N-[2-oxo-2-(prop-2-ynylamino)ethyl]benzamide
CID 86796144
3-chloro-N-hexyl-4-nitrobenzamide
CID 82781291
3-chloro-N-[(1-hydroxycyclobutyl)methyl]-4-nitrobenzamide
CID 115870258
3-chloro-N-hex-5-ynyl-4-nitrobenzamide
CID 103873331
3-chloro-N-(2,3-dihydroxypropyl)-4-nitrobenzamide
CID 82780881
3-chloro-N-[2-ethyl-2-(hydroxymethyl)butyl]-4-nitrobenzamide
CID 104864845
3-chloro-N-[(1-methylcyclobutyl)methyl]-4-nitrobenzamide
CID 103873304
3-chloro-N-(cyanomethyl)-4-nitro-N-propan-2-ylbenzamide
CID 103873332
3-chloro-N-(5-methylhexyl)-4-nitrobenzamide
CID 82781662

Frequently Asked Questions

What is the IUPAC name of 3-chloro-N-(cyanomethyl)-4-nitrobenzamide?
The IUPAC name of 3-chloro-N-(cyanomethyl)-4-nitrobenzamide (CID 82780665) is 3-chloro-N-(cyanomethyl)-4-nitrobenzamide.
What is the SMILES notation for 3-chloro-N-(cyanomethyl)-4-nitrobenzamide?
The canonical SMILES for 3-chloro-N-(cyanomethyl)-4-nitrobenzamide is N#CCNC(=O)c1ccc([N+](=O)[O-])c(Cl)c1.
What is the InChIKey of 3-chloro-N-(cyanomethyl)-4-nitrobenzamide?
The InChIKey is LRDYUACEPPNCOE-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H6ClN3O3/c10-7-5-6(9(14)12-4-3-11)1-2-8(7)13(15)16/h1-2,5H,4H2,(H,12,14).
What are the key properties of 3-chloro-N-(cyanomethyl)-4-nitrobenzamide?
3-chloro-N-(cyanomethyl)-4-nitrobenzamide has a molecular weight of 239.62 g/mol, XLogP of 1.50, 3 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-chloro-N-(cyanomethyl)-4-nitrobenzamide is sourced from PubChem (CID 82780665), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).