3-amino-N-(2-hydroxy-6-nitrophenyl)cyclohexane-1-carboxamide

C13H17N3O4 — CID 107681022

IUPAC3-amino-N-(2-hydroxy-6-nitrophenyl)cyclohexane-1-carboxamide
SMILESNC1CCCC(C(=O)Nc2c(O)cccc2[N+](=O)[O-])C1
InChIInChI=1S/C13H17N3O4/c14-9-4-1-3-8(7-9)13(18)15-12-10(16(19)20)5-2-6-11(12)17/h2,5-6,8-9,17H,1,3-4,7,14H2,(H,15,18)
InChIKeyYSBBDHRVXZRMPK-UHFFFAOYSA-N
MW279.30 g/mol
LogP1.76
Rot. Bonds3

About 3-amino-N-(2-hydroxy-6-nitrophenyl)cyclohexane-1-carboxamide

3-amino-N-(2-hydroxy-6-nitrophenyl)cyclohexane-1-carboxamide (PubChem CID 107681022) has the molecular formula C13H17N3O4 and a molecular weight of 279.30 g/mol. Its IUPAC name is 3-amino-N-(2-hydroxy-6-nitrophenyl)cyclohexane-1-carboxamide.

Molecular Properties

Compound Name3-amino-N-(2-hydroxy-6-nitrophenyl)cyclohexane-1-carboxamide
PubChem CID107681022
Molecular FormulaC13H17N3O4
Molecular Weight279.30 g/mol
Exact Mass279.12
IUPAC Name3-amino-N-(2-hydroxy-6-nitrophenyl)cyclohexane-1-carboxamide
SMILESNC1CCCC(C(=O)Nc2c(O)cccc2[N+](=O)[O-])C1
InChIInChI=1S/C13H17N3O4/c14-9-4-1-3-8(7-9)13(18)15-12-10(16(19)20)5-2-6-11(12)17/h2,5-6,8-9,17H,1,3-4,7,14H2,(H,15,18)
InChIKeyYSBBDHRVXZRMPK-UHFFFAOYSA-N
XLogP1.76
TPSA118.49 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500279.30
LogP ≤ 51.76
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'catechol', 'substructure': 'N/A'}, {'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 3-amino-N-(2-hydroxy-6-nitrophenyl)cyclohexane-1-carboxamide?
The IUPAC name of 3-amino-N-(2-hydroxy-6-nitrophenyl)cyclohexane-1-carboxamide (CID 107681022) is 3-amino-N-(2-hydroxy-6-nitrophenyl)cyclohexane-1-carboxamide.
What is the SMILES notation for 3-amino-N-(2-hydroxy-6-nitrophenyl)cyclohexane-1-carboxamide?
The canonical SMILES for 3-amino-N-(2-hydroxy-6-nitrophenyl)cyclohexane-1-carboxamide is NC1CCCC(C(=O)Nc2c(O)cccc2[N+](=O)[O-])C1.
What is the InChIKey of 3-amino-N-(2-hydroxy-6-nitrophenyl)cyclohexane-1-carboxamide?
The InChIKey is YSBBDHRVXZRMPK-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H17N3O4/c14-9-4-1-3-8(7-9)13(18)15-12-10(16(19)20)5-2-6-11(12)17/h2,5-6,8-9,17H,1,3-4,7,14H2,(H,15,18).
What are the key properties of 3-amino-N-(2-hydroxy-6-nitrophenyl)cyclohexane-1-carboxamide?
3-amino-N-(2-hydroxy-6-nitrophenyl)cyclohexane-1-carboxamide has a molecular weight of 279.30 g/mol, XLogP of 1.76, 3 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-amino-N-(2-hydroxy-6-nitrophenyl)cyclohexane-1-carboxamide is sourced from PubChem (CID 107681022), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).