2-chloro-N-(cyanomethyl)-N-(2-ethoxyethyl)-4-nitrobenzamide

C13H14ClN3O4 — CID 520010

IUPAC2-chloro-N-(cyanomethyl)-N-(2-ethoxyethyl)-4-nitrobenzamide
SMILESCCOCCN(CC#N)C(=O)c1ccc([N+](=O)[O-])cc1Cl
InChIInChI=1S/C13H14ClN3O4/c1-2-21-8-7-16(6-5-15)13(18)11-4-3-10(17(19)20)9-12(11)14/h3-4,9H,2,6-8H2,1H3
InChIKeyBCJZEQOLPOOXSP-UHFFFAOYSA-N
MW311.73 g/mol
LogP2.25
Rot. Bonds7

About 2-chloro-N-(cyanomethyl)-N-(2-ethoxyethyl)-4-nitrobenzamide

2-chloro-N-(cyanomethyl)-N-(2-ethoxyethyl)-4-nitrobenzamide (PubChem CID 520010) has the molecular formula C13H14ClN3O4 and a molecular weight of 311.73 g/mol. Its IUPAC name is 2-chloro-N-(cyanomethyl)-N-(2-ethoxyethyl)-4-nitrobenzamide.

Molecular Properties

Compound Name2-chloro-N-(cyanomethyl)-N-(2-ethoxyethyl)-4-nitrobenzamide
PubChem CID520010
Molecular FormulaC13H14ClN3O4
Molecular Weight311.73 g/mol
Exact Mass311.07
IUPAC Name2-chloro-N-(cyanomethyl)-N-(2-ethoxyethyl)-4-nitrobenzamide
SMILESCCOCCN(CC#N)C(=O)c1ccc([N+](=O)[O-])cc1Cl
InChIInChI=1S/C13H14ClN3O4/c1-2-21-8-7-16(6-5-15)13(18)11-4-3-10(17(19)20)9-12(11)14/h3-4,9H,2,6-8H2,1H3
InChIKeyBCJZEQOLPOOXSP-UHFFFAOYSA-N
XLogP2.25
TPSA96.47 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500311.73
LogP ≤ 52.25
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'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

2-chloro-N,N-bis(cyanomethyl)-4-nitrobenzamide
CID 796594
2-chloro-N,N-bis(2-hydroxyethyl)-4-nitrobenzamide
CID 60653170
N-butyl-2-chloro-N-ethyl-4-nitrobenzamide
CID 2290302
2-chloro-N,N-dihexyl-4-nitrobenzamide
CID 4082207
2-[carboxymethyl-(2-chloro-4-nitrobenzoyl)amino]acetic acid
CID 63651342
2-chloro-N-ethyl-N-(2-methylbutyl)-4-nitrobenzamide
CID 79480486
2-amino-N,N-bis(cyanomethyl)-5-nitrobenzamide
CID 62153028
2-chloro-N-[2-[ethyl(methyl)amino]-2-oxoethyl]-4-nitrobenzamide
CID 104928075
2-chloro-N-[[1-(2-methoxyethyl)cyclopropyl]methyl]-4-nitrobenzamide
CID 103801673
2-chloro-N-methyl-N-(2-methylsulfanylethyl)-4-nitrobenzamide
CID 112697981
2-chloro-N-(2-cyanoethyl)-4-nitro-N-(pyridin-3-ylmethyl)benzamide
CID 134013347
[2-[N-(2-cyanoethyl)-4-methylanilino]-2-oxoethyl] 2-chloro-4-nitrobenzoate
CID 2616454

Frequently Asked Questions

What is the IUPAC name of 2-chloro-N-(cyanomethyl)-N-(2-ethoxyethyl)-4-nitrobenzamide?
The IUPAC name of 2-chloro-N-(cyanomethyl)-N-(2-ethoxyethyl)-4-nitrobenzamide (CID 520010) is 2-chloro-N-(cyanomethyl)-N-(2-ethoxyethyl)-4-nitrobenzamide.
What is the SMILES notation for 2-chloro-N-(cyanomethyl)-N-(2-ethoxyethyl)-4-nitrobenzamide?
The canonical SMILES for 2-chloro-N-(cyanomethyl)-N-(2-ethoxyethyl)-4-nitrobenzamide is CCOCCN(CC#N)C(=O)c1ccc([N+](=O)[O-])cc1Cl.
What is the InChIKey of 2-chloro-N-(cyanomethyl)-N-(2-ethoxyethyl)-4-nitrobenzamide?
The InChIKey is BCJZEQOLPOOXSP-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H14ClN3O4/c1-2-21-8-7-16(6-5-15)13(18)11-4-3-10(17(19)20)9-12(11)14/h3-4,9H,2,6-8H2,1H3.
What are the key properties of 2-chloro-N-(cyanomethyl)-N-(2-ethoxyethyl)-4-nitrobenzamide?
2-chloro-N-(cyanomethyl)-N-(2-ethoxyethyl)-4-nitrobenzamide has a molecular weight of 311.73 g/mol, XLogP of 2.25, 7 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-chloro-N-(cyanomethyl)-N-(2-ethoxyethyl)-4-nitrobenzamide is sourced from PubChem (CID 520010), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).