2-(4-chloro-3-nitroanilino)-N-(1-cyanocyclohexyl)acetamide

C15H17ClN4O3 — CID 37478786

IUPAC2-(4-chloro-3-nitroanilino)-N-(1-cyanocyclohexyl)acetamide
SMILESN#CC1(NC(=O)CNc2ccc(Cl)c([N+](=O)[O-])c2)CCCCC1
InChIInChI=1S/C15H17ClN4O3/c16-12-5-4-11(8-13(12)20(22)23)18-9-14(21)19-15(10-17)6-2-1-3-7-15/h4-5,8,18H,1-3,6-7,9H2,(H,19,21)
InChIKeyAFGYFFLVMDAGBF-UHFFFAOYSA-N
MW336.78 g/mol
LogP3.00
Rot. Bonds5

About 2-(4-chloro-3-nitroanilino)-N-(1-cyanocyclohexyl)acetamide

2-(4-chloro-3-nitroanilino)-N-(1-cyanocyclohexyl)acetamide (PubChem CID 37478786) has the molecular formula C15H17ClN4O3 and a molecular weight of 336.78 g/mol. Its IUPAC name is 2-(4-chloro-3-nitroanilino)-N-(1-cyanocyclohexyl)acetamide.

Molecular Properties

Compound Name2-(4-chloro-3-nitroanilino)-N-(1-cyanocyclohexyl)acetamide
PubChem CID37478786
Molecular FormulaC15H17ClN4O3
Molecular Weight336.78 g/mol
Exact Mass336.10
IUPAC Name2-(4-chloro-3-nitroanilino)-N-(1-cyanocyclohexyl)acetamide
SMILESN#CC1(NC(=O)CNc2ccc(Cl)c([N+](=O)[O-])c2)CCCCC1
InChIInChI=1S/C15H17ClN4O3/c16-12-5-4-11(8-13(12)20(22)23)18-9-14(21)19-15(10-17)6-2-1-3-7-15/h4-5,8,18H,1-3,6-7,9H2,(H,19,21)
InChIKeyAFGYFFLVMDAGBF-UHFFFAOYSA-N
XLogP3.00
TPSA108.06 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500336.78
LogP ≤ 53.00
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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-cyanocyclohexyl)-3-nitrobenzamide
CID 78805852
methyl 2-chloro-5-[[2-[(1-cyanocyclohexyl)amino]-2-oxoethyl]amino]benzoate
CID 37230490
2-[4-chloro-3-(trifluoromethyl)anilino]-N-(1-cyanocyclopentyl)acetamide
CID 37479013
4-chloro-N-(1-cyanocyclobutyl)-3-nitrobenzamide
CID 61217403
2-(4-cyanoanilino)-N-(1-cyanocyclopentyl)acetamide
CID 26507758
2-(4-chloro-3-nitroanilino)-N-(4-methylphenyl)acetamide
CID 18078607
2-(4-chloro-3-nitroanilino)-N-(3-cyanophenyl)acetamide
CID 4849504
2-chloro-4-[[2-[(1-cyanocyclopentyl)amino]-2-oxoethyl]amino]-N-(2-methylpropyl)benzamide
CID 47064262
N-(1-cyanocycloheptyl)-2-[(2-methyl-1,3-dioxoisoindol-5-yl)amino]acetamide
CID 33005767
3-chloro-N-(1-cyanocyclopentyl)-4-fluoro-5-nitrobenzamide
CID 126840499
N-(1-cyanocyclohexyl)-2-[4-(difluoromethoxy)anilino]acetamide
CID 36586094
2-(3-chloro-2-fluoroanilino)-N-(1-cyanocyclohexyl)acetamide
CID 33164628

Frequently Asked Questions

What is the IUPAC name of 2-(4-chloro-3-nitroanilino)-N-(1-cyanocyclohexyl)acetamide?
The IUPAC name of 2-(4-chloro-3-nitroanilino)-N-(1-cyanocyclohexyl)acetamide (CID 37478786) is 2-(4-chloro-3-nitroanilino)-N-(1-cyanocyclohexyl)acetamide.
What is the SMILES notation for 2-(4-chloro-3-nitroanilino)-N-(1-cyanocyclohexyl)acetamide?
The canonical SMILES for 2-(4-chloro-3-nitroanilino)-N-(1-cyanocyclohexyl)acetamide is N#CC1(NC(=O)CNc2ccc(Cl)c([N+](=O)[O-])c2)CCCCC1.
What is the InChIKey of 2-(4-chloro-3-nitroanilino)-N-(1-cyanocyclohexyl)acetamide?
The InChIKey is AFGYFFLVMDAGBF-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H17ClN4O3/c16-12-5-4-11(8-13(12)20(22)23)18-9-14(21)19-15(10-17)6-2-1-3-7-15/h4-5,8,18H,1-3,6-7,9H2,(H,19,21).
What are the key properties of 2-(4-chloro-3-nitroanilino)-N-(1-cyanocyclohexyl)acetamide?
2-(4-chloro-3-nitroanilino)-N-(1-cyanocyclohexyl)acetamide has a molecular weight of 336.78 g/mol, XLogP of 3.00, 5 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(4-chloro-3-nitroanilino)-N-(1-cyanocyclohexyl)acetamide is sourced from PubChem (CID 37478786), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).