1-amino-3-(2-chloro-5-nitrophenoxy)cyclohexane-1-carboxamide

C13H16ClN3O4 — CID 79635447

IUPAC1-amino-3-(2-chloro-5-nitrophenoxy)cyclohexane-1-carboxamide
SMILESNC(=O)C1(N)CCCC(Oc2cc([N+](=O)[O-])ccc2Cl)C1
InChIInChI=1S/C13H16ClN3O4/c14-10-4-3-8(17(19)20)6-11(10)21-9-2-1-5-13(16,7-9)12(15)18/h3-4,6,9H,1-2,5,7,16H2,(H2,15,18)
InChIKeyVQFFLABBCIADMZ-UHFFFAOYSA-N
MW313.74 g/mol
LogP1.75
Rot. Bonds4

About 1-amino-3-(2-chloro-5-nitrophenoxy)cyclohexane-1-carboxamide

1-amino-3-(2-chloro-5-nitrophenoxy)cyclohexane-1-carboxamide (PubChem CID 79635447) has the molecular formula C13H16ClN3O4 and a molecular weight of 313.74 g/mol. Its IUPAC name is 1-amino-3-(2-chloro-5-nitrophenoxy)cyclohexane-1-carboxamide.

Molecular Properties

Compound Name1-amino-3-(2-chloro-5-nitrophenoxy)cyclohexane-1-carboxamide
PubChem CID79635447
Molecular FormulaC13H16ClN3O4
Molecular Weight313.74 g/mol
Exact Mass313.08
IUPAC Name1-amino-3-(2-chloro-5-nitrophenoxy)cyclohexane-1-carboxamide
SMILESNC(=O)C1(N)CCCC(Oc2cc([N+](=O)[O-])ccc2Cl)C1
InChIInChI=1S/C13H16ClN3O4/c14-10-4-3-8(17(19)20)6-11(10)21-9-2-1-5-13(16,7-9)12(15)18/h3-4,6,9H,1-2,5,7,16H2,(H2,15,18)
InChIKeyVQFFLABBCIADMZ-UHFFFAOYSA-N
XLogP1.75
TPSA121.48 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500313.74
LogP ≤ 51.75
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

3-(2-chloro-5-nitrophenoxy)-1-(methylamino)cyclopentane-1-carboxamide
CID 79644677
3-(2-chloro-5-nitrophenoxy)cyclobutan-1-ol
CID 66345858
1-amino-3-(2-fluoro-4-nitrophenoxy)cyclopentane-1-carboxylic acid
CID 79649266
2-[1-(2-chloro-5-nitrophenoxy)cyclobutyl]acetic acid
CID 103272753
3-(2-fluoro-4-nitrophenoxy)-1-(methylamino)cyclopentane-1-carboxamide
CID 79646685
methyl 2-[1-(2-chloro-5-nitrophenoxy)cyclobutyl]acetate
CID 103272752
1-amino-3-[3-(hydroxymethyl)phenoxy]cyclohexane-1-carboxamide
CID 79637537
1-amino-3-(2-methylphenoxy)cyclopentane-1-carboxamide
CID 79648383
cyclohexyl 2-chloro-4-nitrobenzoate
CID 52895046
N-(2-cyclohexyloxy-4-nitrophenyl)acetamide
CID 46830015
1-amino-3-(3,4-difluorophenoxy)cyclopentane-1-carboxamide
CID 79649166
3-(2-chloro-5-nitrophenoxy)-2-ethyl-N,2-dimethylcyclobutan-1-amine
CID 66353129

Frequently Asked Questions

What is the IUPAC name of 1-amino-3-(2-chloro-5-nitrophenoxy)cyclohexane-1-carboxamide?
The IUPAC name of 1-amino-3-(2-chloro-5-nitrophenoxy)cyclohexane-1-carboxamide (CID 79635447) is 1-amino-3-(2-chloro-5-nitrophenoxy)cyclohexane-1-carboxamide.
What is the SMILES notation for 1-amino-3-(2-chloro-5-nitrophenoxy)cyclohexane-1-carboxamide?
The canonical SMILES for 1-amino-3-(2-chloro-5-nitrophenoxy)cyclohexane-1-carboxamide is NC(=O)C1(N)CCCC(Oc2cc([N+](=O)[O-])ccc2Cl)C1.
What is the InChIKey of 1-amino-3-(2-chloro-5-nitrophenoxy)cyclohexane-1-carboxamide?
The InChIKey is VQFFLABBCIADMZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H16ClN3O4/c14-10-4-3-8(17(19)20)6-11(10)21-9-2-1-5-13(16,7-9)12(15)18/h3-4,6,9H,1-2,5,7,16H2,(H2,15,18).
What are the key properties of 1-amino-3-(2-chloro-5-nitrophenoxy)cyclohexane-1-carboxamide?
1-amino-3-(2-chloro-5-nitrophenoxy)cyclohexane-1-carboxamide has a molecular weight of 313.74 g/mol, XLogP of 1.75, 4 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-amino-3-(2-chloro-5-nitrophenoxy)cyclohexane-1-carboxamide is sourced from PubChem (CID 79635447), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).