1-amino-N-(4-chloro-2-nitrophenyl)cyclobutane-1-carboxamide

C11H12ClN3O3 — CID 81178795

IUPAC1-amino-N-(4-chloro-2-nitrophenyl)cyclobutane-1-carboxamide
SMILESNC1(C(=O)Nc2ccc(Cl)cc2[N+](=O)[O-])CCC1
InChIInChI=1S/C11H12ClN3O3/c12-7-2-3-8(9(6-7)15(17)18)14-10(16)11(13)4-1-5-11/h2-3,6H,1,4-5,13H2,(H,14,16)
InChIKeyHKDLBCOBPPCLGO-UHFFFAOYSA-N
MW269.69 g/mol
LogP2.07
Rot. Bonds3

About 1-amino-N-(4-chloro-2-nitrophenyl)cyclobutane-1-carboxamide

1-amino-N-(4-chloro-2-nitrophenyl)cyclobutane-1-carboxamide (PubChem CID 81178795) has the molecular formula C11H12ClN3O3 and a molecular weight of 269.69 g/mol. Its IUPAC name is 1-amino-N-(4-chloro-2-nitrophenyl)cyclobutane-1-carboxamide.

Molecular Properties

Compound Name1-amino-N-(4-chloro-2-nitrophenyl)cyclobutane-1-carboxamide
PubChem CID81178795
Molecular FormulaC11H12ClN3O3
Molecular Weight269.69 g/mol
Exact Mass269.06
IUPAC Name1-amino-N-(4-chloro-2-nitrophenyl)cyclobutane-1-carboxamide
SMILESNC1(C(=O)Nc2ccc(Cl)cc2[N+](=O)[O-])CCC1
InChIInChI=1S/C11H12ClN3O3/c12-7-2-3-8(9(6-7)15(17)18)14-10(16)11(13)4-1-5-11/h2-3,6H,1,4-5,13H2,(H,14,16)
InChIKeyHKDLBCOBPPCLGO-UHFFFAOYSA-N
XLogP2.07
TPSA98.26 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500269.69
LogP ≤ 52.07
H-Bond Donors ≤ 52
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

1-(aminomethyl)-N-(4-chloro-2-nitrophenyl)cyclopentane-1-carboxamide
CID 115434825
1-amino-N-(4-chloro-3-nitrophenyl)cyclobutane-1-carboxamide
CID 81178722
1-amino-N-(5-chloro-2-fluorophenyl)cyclopentane-1-carboxamide
CID 54925189
2-[(1-aminocyclobutanecarbonyl)amino]-4-chlorobenzoic acid
CID 81171627
1-amino-N-(4-chloro-2-methylphenyl)cyclohexane-1-carboxamide
CID 24697846
1-amino-N-(2,4-difluoro-5-nitrophenyl)cyclohexane-1-carboxamide
CID 43709912
4-amino-N-(4-methyl-2-nitrophenyl)oxane-4-carboxamide
CID 115293950
1-amino-N-(4-fluoro-2-nitrophenyl)-3-methylcyclohexane-1-carboxamide
CID 64551080
1-amino-N-(2-chloro-4-nitrophenyl)cyclopropane-1-carboxamide
CID 65464856
1-amino-N-[4-chloro-2-(trifluoromethyl)phenyl]cyclopentane-1-carboxamide
CID 60866502
1-amino-N-(2-hydroxy-4-nitrophenyl)cyclopropane-1-carboxamide
CID 107744191
1-tert-butyl-3-(4-chloro-2-nitrophenyl)urea
CID 113218543

Frequently Asked Questions

What is the IUPAC name of 1-amino-N-(4-chloro-2-nitrophenyl)cyclobutane-1-carboxamide?
The IUPAC name of 1-amino-N-(4-chloro-2-nitrophenyl)cyclobutane-1-carboxamide (CID 81178795) is 1-amino-N-(4-chloro-2-nitrophenyl)cyclobutane-1-carboxamide.
What is the SMILES notation for 1-amino-N-(4-chloro-2-nitrophenyl)cyclobutane-1-carboxamide?
The canonical SMILES for 1-amino-N-(4-chloro-2-nitrophenyl)cyclobutane-1-carboxamide is NC1(C(=O)Nc2ccc(Cl)cc2[N+](=O)[O-])CCC1.
What is the InChIKey of 1-amino-N-(4-chloro-2-nitrophenyl)cyclobutane-1-carboxamide?
The InChIKey is HKDLBCOBPPCLGO-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H12ClN3O3/c12-7-2-3-8(9(6-7)15(17)18)14-10(16)11(13)4-1-5-11/h2-3,6H,1,4-5,13H2,(H,14,16).
What are the key properties of 1-amino-N-(4-chloro-2-nitrophenyl)cyclobutane-1-carboxamide?
1-amino-N-(4-chloro-2-nitrophenyl)cyclobutane-1-carboxamide has a molecular weight of 269.69 g/mol, XLogP of 2.07, 3 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-amino-N-(4-chloro-2-nitrophenyl)cyclobutane-1-carboxamide is sourced from PubChem (CID 81178795), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).