3-chloro-N-(cyanomethyl)-N-cyclopentyl-5-nitrobenzamide

C14H14ClN3O3 — CID 78997169

IUPAC3-chloro-N-(cyanomethyl)-N-cyclopentyl-5-nitrobenzamide
SMILESN#CCN(C(=O)c1cc(Cl)cc([N+](=O)[O-])c1)C1CCCC1
InChIInChI=1S/C14H14ClN3O3/c15-11-7-10(8-13(9-11)18(20)21)14(19)17(6-5-16)12-3-1-2-4-12/h7-9,12H,1-4,6H2
InChIKeyZUUBONDTYFOXPQ-UHFFFAOYSA-N
MW307.74 g/mol
LogP3.16
Rot. Bonds4

About 3-chloro-N-(cyanomethyl)-N-cyclopentyl-5-nitrobenzamide

3-chloro-N-(cyanomethyl)-N-cyclopentyl-5-nitrobenzamide (PubChem CID 78997169) has the molecular formula C14H14ClN3O3 and a molecular weight of 307.74 g/mol. Its IUPAC name is 3-chloro-N-(cyanomethyl)-N-cyclopentyl-5-nitrobenzamide.

Molecular Properties

Compound Name3-chloro-N-(cyanomethyl)-N-cyclopentyl-5-nitrobenzamide
PubChem CID78997169
Molecular FormulaC14H14ClN3O3
Molecular Weight307.74 g/mol
Exact Mass307.07
IUPAC Name3-chloro-N-(cyanomethyl)-N-cyclopentyl-5-nitrobenzamide
SMILESN#CCN(C(=O)c1cc(Cl)cc([N+](=O)[O-])c1)C1CCCC1
InChIInChI=1S/C14H14ClN3O3/c15-11-7-10(8-13(9-11)18(20)21)14(19)17(6-5-16)12-3-1-2-4-12/h7-9,12H,1-4,6H2
InChIKeyZUUBONDTYFOXPQ-UHFFFAOYSA-N
XLogP3.16
TPSA87.24 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500307.74
LogP ≤ 53.16
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-(cyanomethyl)-N-cyclohexylbenzamide
CID 94699877
N-(2-cyanoethyl)-N-cyclopropyl-3-methyl-5-nitrobenzamide
CID 115642412
3,5-dichloro-N-(2-chloroethyl)-N-cyclopentylbenzamide
CID 63391832
4-chloro-N-(cyanomethyl)-N-cyclopentyl-2-methylbenzamide
CID 103780332
3-bromo-N-(cyanomethyl)-N-cyclopentyl-4-fluorobenzamide
CID 103707598
3-chloro-N-ethyl-5-nitro-N-prop-2-ynylbenzamide
CID 78994399
3-chloro-N-(2-cyanoethyl)-N-(2-methoxyethyl)-5-nitrobenzamide
CID 78995910
3,5-dichloro-N-(2-chloroethyl)-N-cyclohexylbenzamide
CID 63391653
4-chloro-N-(cyanomethyl)-N-cyclopentyl-2,5-difluorobenzamide
CID 82771438
N-(2-bromoethyl)-3,5-dichloro-N-cyclohexylbenzamide
CID 80658625
N-(3-aminopropyl)-3-chloro-N-methyl-5-nitrobenzamide
CID 81482902
2-chloro-N-cyclohexyl-N-ethyl-5-nitrobenzamide
CID 43081835

Frequently Asked Questions

What is the IUPAC name of 3-chloro-N-(cyanomethyl)-N-cyclopentyl-5-nitrobenzamide?
The IUPAC name of 3-chloro-N-(cyanomethyl)-N-cyclopentyl-5-nitrobenzamide (CID 78997169) is 3-chloro-N-(cyanomethyl)-N-cyclopentyl-5-nitrobenzamide.
What is the SMILES notation for 3-chloro-N-(cyanomethyl)-N-cyclopentyl-5-nitrobenzamide?
The canonical SMILES for 3-chloro-N-(cyanomethyl)-N-cyclopentyl-5-nitrobenzamide is N#CCN(C(=O)c1cc(Cl)cc([N+](=O)[O-])c1)C1CCCC1.
What is the InChIKey of 3-chloro-N-(cyanomethyl)-N-cyclopentyl-5-nitrobenzamide?
The InChIKey is ZUUBONDTYFOXPQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H14ClN3O3/c15-11-7-10(8-13(9-11)18(20)21)14(19)17(6-5-16)12-3-1-2-4-12/h7-9,12H,1-4,6H2.
What are the key properties of 3-chloro-N-(cyanomethyl)-N-cyclopentyl-5-nitrobenzamide?
3-chloro-N-(cyanomethyl)-N-cyclopentyl-5-nitrobenzamide has a molecular weight of 307.74 g/mol, XLogP of 3.16, 4 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-chloro-N-(cyanomethyl)-N-cyclopentyl-5-nitrobenzamide is sourced from PubChem (CID 78997169), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).