3-chloro-N-(2-cyanoethyl)-N-methyl-2-nitrobenzamide

C11H10ClN3O3 — CID 79831962

IUPAC3-chloro-N-(2-cyanoethyl)-N-methyl-2-nitrobenzamide
SMILESCN(CCC#N)C(=O)c1cccc(Cl)c1[N+](=O)[O-]
InChIInChI=1S/C11H10ClN3O3/c1-14(7-3-6-13)11(16)8-4-2-5-9(12)10(8)15(17)18/h2,4-5H,3,7H2,1H3
InChIKeyAPVVRHYKDKTREU-UHFFFAOYSA-N
MW267.67 g/mol
LogP2.23
Rot. Bonds4

About 3-chloro-N-(2-cyanoethyl)-N-methyl-2-nitrobenzamide

3-chloro-N-(2-cyanoethyl)-N-methyl-2-nitrobenzamide (PubChem CID 79831962) has the molecular formula C11H10ClN3O3 and a molecular weight of 267.67 g/mol. Its IUPAC name is 3-chloro-N-(2-cyanoethyl)-N-methyl-2-nitrobenzamide.

Molecular Properties

Compound Name3-chloro-N-(2-cyanoethyl)-N-methyl-2-nitrobenzamide
PubChem CID79831962
Molecular FormulaC11H10ClN3O3
Molecular Weight267.67 g/mol
Exact Mass267.04
IUPAC Name3-chloro-N-(2-cyanoethyl)-N-methyl-2-nitrobenzamide
SMILESCN(CCC#N)C(=O)c1cccc(Cl)c1[N+](=O)[O-]
InChIInChI=1S/C11H10ClN3O3/c1-14(7-3-6-13)11(16)8-4-2-5-9(12)10(8)15(17)18/h2,4-5H,3,7H2,1H3
InChIKeyAPVVRHYKDKTREU-UHFFFAOYSA-N
XLogP2.23
TPSA87.24 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500267.67
LogP ≤ 52.23
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

3-chloro-N-(cyclobutylmethyl)-N-methyl-2-nitrobenzamide
CID 79832037
3-chloro-N-[(3-hydroxycyclobutyl)methyl]-N-methyl-2-nitrobenzamide
CID 115541164
N-(2-cyanoethyl)-2-hydrazinyl-N-methyl-3-nitrobenzamide
CID 112580647
3-chloro-N-methyl-N-[2-methyl-3-(methylamino)-3-oxopropyl]-2-nitrobenzamide
CID 103737148
N-(2-cyanoethyl)-N-ethyl-3-(ethylamino)-2-nitrobenzamide
CID 115548786
[2-[2-cyanoethyl(methyl)amino]-2-oxoethyl] 3-methyl-2-nitrobenzoate
CID 7569242
2-chloro-N-(2-cyanoethyl)-N-methyl-5-sulfanylbenzamide
CID 107021427
3-chloro-N-cyclopentyl-N-methyl-2-nitrobenzamide
CID 79831168
N-(2-cyanoethyl)-2-methoxy-N-methyl-4-nitrobenzamide
CID 104783369
N-butyl-3-chloro-N-(2-hydroxyethyl)-2-nitrobenzamide
CID 115541108
2-chloro-N,N-bis(2-cyanoethyl)benzamide
CID 521802
N-(3-aminopropyl)-N,3-dimethyl-2-nitrobenzamide
CID 81482524

Frequently Asked Questions

What is the IUPAC name of 3-chloro-N-(2-cyanoethyl)-N-methyl-2-nitrobenzamide?
The IUPAC name of 3-chloro-N-(2-cyanoethyl)-N-methyl-2-nitrobenzamide (CID 79831962) is 3-chloro-N-(2-cyanoethyl)-N-methyl-2-nitrobenzamide.
What is the SMILES notation for 3-chloro-N-(2-cyanoethyl)-N-methyl-2-nitrobenzamide?
The canonical SMILES for 3-chloro-N-(2-cyanoethyl)-N-methyl-2-nitrobenzamide is CN(CCC#N)C(=O)c1cccc(Cl)c1[N+](=O)[O-].
What is the InChIKey of 3-chloro-N-(2-cyanoethyl)-N-methyl-2-nitrobenzamide?
The InChIKey is APVVRHYKDKTREU-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H10ClN3O3/c1-14(7-3-6-13)11(16)8-4-2-5-9(12)10(8)15(17)18/h2,4-5H,3,7H2,1H3.
What are the key properties of 3-chloro-N-(2-cyanoethyl)-N-methyl-2-nitrobenzamide?
3-chloro-N-(2-cyanoethyl)-N-methyl-2-nitrobenzamide has a molecular weight of 267.67 g/mol, XLogP of 2.23, 4 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-chloro-N-(2-cyanoethyl)-N-methyl-2-nitrobenzamide is sourced from PubChem (CID 79831962), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).