4-chloro-N-(1-cyanocyclohexyl)-3-nitrobenzamide

C14H14ClN3O3 — CID 78805852

IUPAC4-chloro-N-(1-cyanocyclohexyl)-3-nitrobenzamide
SMILESN#CC1(NC(=O)c2ccc(Cl)c([N+](=O)[O-])c2)CCCCC1
InChIInChI=1S/C14H14ClN3O3/c15-11-5-4-10(8-12(11)18(20)21)13(19)17-14(9-16)6-2-1-3-7-14/h4-5,8H,1-3,6-7H2,(H,17,19)
InChIKeyHPISVAIXMPQHMX-UHFFFAOYSA-N
MW307.74 g/mol
LogP3.20
Rot. Bonds3

About 4-chloro-N-(1-cyanocyclohexyl)-3-nitrobenzamide

4-chloro-N-(1-cyanocyclohexyl)-3-nitrobenzamide (PubChem CID 78805852) has the molecular formula C14H14ClN3O3 and a molecular weight of 307.74 g/mol. Its IUPAC name is 4-chloro-N-(1-cyanocyclohexyl)-3-nitrobenzamide.

Molecular Properties

Compound Name4-chloro-N-(1-cyanocyclohexyl)-3-nitrobenzamide
PubChem CID78805852
Molecular FormulaC14H14ClN3O3
Molecular Weight307.74 g/mol
Exact Mass307.07
IUPAC Name4-chloro-N-(1-cyanocyclohexyl)-3-nitrobenzamide
SMILESN#CC1(NC(=O)c2ccc(Cl)c([N+](=O)[O-])c2)CCCCC1
InChIInChI=1S/C14H14ClN3O3/c15-11-5-4-10(8-12(11)18(20)21)13(19)17-14(9-16)6-2-1-3-7-14/h4-5,8H,1-3,6-7H2,(H,17,19)
InChIKeyHPISVAIXMPQHMX-UHFFFAOYSA-N
XLogP3.20
TPSA96.03 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500307.74
LogP ≤ 53.20
H-Bond Donors ≤ 51
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

4-chloro-N-(1-cyanocyclobutyl)-3-nitrobenzamide
CID 61217403
3-chloro-N-(1-cyanocyclopentyl)-4-fluoro-5-nitrobenzamide
CID 126840499
2-(4-chloro-3-nitroanilino)-N-(1-cyanocyclohexyl)acetamide
CID 37478786
4-anilino-N-(1-cyanocyclopentyl)-3-nitrobenzamide
CID 86917732
4-chloro-N-(1-methylcyclopropyl)-3-nitrobenzamide
CID 18712030
4-chloro-3-nitrobenzohydrazide
CID 3704353
2-chloro-N-(1-cyanocyclopentyl)-5-nitropyridine-4-carboxamide
CID 103733579
5-amino-2-chloro-N-(1-cyanocyclohexyl)benzamide
CID 110473984
4-chloro-N-[(1-ethylcyclobutyl)methyl]-3-nitrobenzamide
CID 103741375
N-(1-cyanocyclohexyl)-4-hydroxybenzamide
CID 60717123
2,6-dichloro-N-(1-cyanocycloheptyl)pyridine-4-carboxamide
CID 60966983
4-chloro-N-[(1-methylcyclobutyl)methyl]-3-nitrobenzamide
CID 103738127

Frequently Asked Questions

What is the IUPAC name of 4-chloro-N-(1-cyanocyclohexyl)-3-nitrobenzamide?
The IUPAC name of 4-chloro-N-(1-cyanocyclohexyl)-3-nitrobenzamide (CID 78805852) is 4-chloro-N-(1-cyanocyclohexyl)-3-nitrobenzamide.
What is the SMILES notation for 4-chloro-N-(1-cyanocyclohexyl)-3-nitrobenzamide?
The canonical SMILES for 4-chloro-N-(1-cyanocyclohexyl)-3-nitrobenzamide is N#CC1(NC(=O)c2ccc(Cl)c([N+](=O)[O-])c2)CCCCC1.
What is the InChIKey of 4-chloro-N-(1-cyanocyclohexyl)-3-nitrobenzamide?
The InChIKey is HPISVAIXMPQHMX-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H14ClN3O3/c15-11-5-4-10(8-12(11)18(20)21)13(19)17-14(9-16)6-2-1-3-7-14/h4-5,8H,1-3,6-7H2,(H,17,19).
What are the key properties of 4-chloro-N-(1-cyanocyclohexyl)-3-nitrobenzamide?
4-chloro-N-(1-cyanocyclohexyl)-3-nitrobenzamide has a molecular weight of 307.74 g/mol, XLogP of 3.20, 3 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-chloro-N-(1-cyanocyclohexyl)-3-nitrobenzamide is sourced from PubChem (CID 78805852), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).