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

C10H8ClN3O3 — CID 114036777

IUPAC4-chloro-N-(cyanomethyl)-N-methyl-3-nitrobenzamide
SMILESCN(CC#N)C(=O)c1ccc(Cl)c([N+](=O)[O-])c1
InChIInChI=1S/C10H8ClN3O3/c1-13(5-4-12)10(15)7-2-3-8(11)9(6-7)14(16)17/h2-3,6H,5H2,1H3
InChIKeyXMFUAKUCDHDNHS-UHFFFAOYSA-N
MW253.65 g/mol
LogP1.84
Rot. Bonds3

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

4-chloro-N-(cyanomethyl)-N-methyl-3-nitrobenzamide (PubChem CID 114036777) has the molecular formula C10H8ClN3O3 and a molecular weight of 253.65 g/mol. Its IUPAC name is 4-chloro-N-(cyanomethyl)-N-methyl-3-nitrobenzamide.

Molecular Properties

Compound Name4-chloro-N-(cyanomethyl)-N-methyl-3-nitrobenzamide
PubChem CID114036777
Molecular FormulaC10H8ClN3O3
Molecular Weight253.65 g/mol
Exact Mass253.03
IUPAC Name4-chloro-N-(cyanomethyl)-N-methyl-3-nitrobenzamide
SMILESCN(CC#N)C(=O)c1ccc(Cl)c([N+](=O)[O-])c1
InChIInChI=1S/C10H8ClN3O3/c1-13(5-4-12)10(15)7-2-3-8(11)9(6-7)14(16)17/h2-3,6H,5H2,1H3
InChIKeyXMFUAKUCDHDNHS-UHFFFAOYSA-N
XLogP1.84
TPSA87.24 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500253.65
LogP ≤ 51.84
H-Bond Donors ≤ 50
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

4-chloro-N-methyl-N-(3-methylsulfanylpropyl)-3-nitrobenzamide
CID 114217633
1-(4-chloro-3-nitrophenyl)-2-(dimethylamino)ethanone
CID 170895974
3-chloro-N-(cyanomethyl)-4-nitro-N-propan-2-ylbenzamide
CID 103873332
4-chloro-N-methyl-N-[(1-methylimidazol-2-yl)methyl]-3-nitrobenzamide
CID 60666102
4-chloro-N-[2-(3,5-dimethylphenoxy)ethyl]-N-methyl-3-nitrobenzamide
CID 46629079
4-chloro-N-methyl-3-nitro-N-(2-thiophen-2-ylethyl)benzamide
CID 79046946
4-chloro-N-(1H-imidazol-2-ylmethyl)-N-methyl-3-nitrobenzamide
CID 64519190
N-[(2-chloro-5-nitrophenyl)methyl]-N,4-dimethyl-3-nitrobenzamide
CID 51258327
4-chloro-N-methyl-N-[(2-methyl-1,3-thiazol-5-yl)methyl]-3-nitrobenzamide
CID 60794318
N-(cyanomethyl)-N-ethyl-3-methyl-4-nitrobenzamide
CID 47796734
4-chloro-N-[3-[4-(dimethylamino)phenyl]propyl]-3-nitrobenzamide
CID 16889873
N-(2-cyanoethyl)-3-fluoro-N-methyl-4-nitrobenzamide
CID 62680558

Frequently Asked Questions

What is the IUPAC name of 4-chloro-N-(cyanomethyl)-N-methyl-3-nitrobenzamide?
The IUPAC name of 4-chloro-N-(cyanomethyl)-N-methyl-3-nitrobenzamide (CID 114036777) is 4-chloro-N-(cyanomethyl)-N-methyl-3-nitrobenzamide.
What is the SMILES notation for 4-chloro-N-(cyanomethyl)-N-methyl-3-nitrobenzamide?
The canonical SMILES for 4-chloro-N-(cyanomethyl)-N-methyl-3-nitrobenzamide is CN(CC#N)C(=O)c1ccc(Cl)c([N+](=O)[O-])c1.
What is the InChIKey of 4-chloro-N-(cyanomethyl)-N-methyl-3-nitrobenzamide?
The InChIKey is XMFUAKUCDHDNHS-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H8ClN3O3/c1-13(5-4-12)10(15)7-2-3-8(11)9(6-7)14(16)17/h2-3,6H,5H2,1H3.
What are the key properties of 4-chloro-N-(cyanomethyl)-N-methyl-3-nitrobenzamide?
4-chloro-N-(cyanomethyl)-N-methyl-3-nitrobenzamide has a molecular weight of 253.65 g/mol, XLogP of 1.84, 3 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-chloro-N-(cyanomethyl)-N-methyl-3-nitrobenzamide is sourced from PubChem (CID 114036777), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).