N-(2-hydroxy-5-nitrophenyl)azepane-2-carboxamide

C13H17N3O4 — CID 107744864

IUPACN-(2-hydroxy-5-nitrophenyl)azepane-2-carboxamide
SMILESO=C(Nc1cc([N+](=O)[O-])ccc1O)C1CCCCCN1
InChIInChI=1S/C13H17N3O4/c17-12-6-5-9(16(19)20)8-11(12)15-13(18)10-4-2-1-3-7-14-10/h5-6,8,10,14,17H,1-4,7H2,(H,15,18)
InChIKeyJDDSFNNRJKAIGA-UHFFFAOYSA-N
MW279.30 g/mol
LogP1.77
Rot. Bonds3

About N-(2-hydroxy-5-nitrophenyl)azepane-2-carboxamide

N-(2-hydroxy-5-nitrophenyl)azepane-2-carboxamide (PubChem CID 107744864) has the molecular formula C13H17N3O4 and a molecular weight of 279.30 g/mol. Its IUPAC name is N-(2-hydroxy-5-nitrophenyl)azepane-2-carboxamide.

Molecular Properties

Compound NameN-(2-hydroxy-5-nitrophenyl)azepane-2-carboxamide
PubChem CID107744864
Molecular FormulaC13H17N3O4
Molecular Weight279.30 g/mol
Exact Mass279.12
IUPAC NameN-(2-hydroxy-5-nitrophenyl)azepane-2-carboxamide
SMILESO=C(Nc1cc([N+](=O)[O-])ccc1O)C1CCCCCN1
InChIInChI=1S/C13H17N3O4/c17-12-6-5-9(16(19)20)8-11(12)15-13(18)10-4-2-1-3-7-14-10/h5-6,8,10,14,17H,1-4,7H2,(H,15,18)
InChIKeyJDDSFNNRJKAIGA-UHFFFAOYSA-N
XLogP1.77
TPSA104.50 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 ≤ 51.77
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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Related Compounds

(2R)-N-(2-chloro-5-nitrophenyl)piperidine-2-carboxamide
CID 104913032
(2R)-N-(2-fluoro-4-nitrophenyl)piperidine-2-carboxamide
CID 104913764
N-(2-methyl-4-nitrophenyl)piperidine-2-carboxamide
CID 43708505
N-(2-hydroxy-5-nitrophenyl)cyclopentanecarboxamide
CID 103602349
(2S)-N-(2-chloro-4-nitrophenyl)pyrrolidine-2-carboxamide
CID 61180184
N-(2-hydroxy-5-methylsulfonylphenyl)azepane-2-carboxamide
CID 81421925
(2R)-N-(2-hydroxyphenyl)piperidine-2-carboxamide
CID 104694666
N-(2-hydroxy-5-nitrophenyl)-2-oxo-1,3-thiazolidine-4-carboxamide
CID 103894405
N-(5-chloro-2-nitrophenyl)azepane-2-carboxamide
CID 64563599
(2S)-N-(4-nitrophenyl)pyrrolidine-2-carboxamide;hydrochloride
CID 121235183
N-(2-hydroxy-4-nitrophenyl)cyclooctanecarboxamide
CID 107745413
(2S)-N-(4-methyl-2-nitrophenyl)piperidine-2-carboxamide
CID 104913031

Frequently Asked Questions

What is the IUPAC name of N-(2-hydroxy-5-nitrophenyl)azepane-2-carboxamide?
The IUPAC name of N-(2-hydroxy-5-nitrophenyl)azepane-2-carboxamide (CID 107744864) is N-(2-hydroxy-5-nitrophenyl)azepane-2-carboxamide.
What is the SMILES notation for N-(2-hydroxy-5-nitrophenyl)azepane-2-carboxamide?
The canonical SMILES for N-(2-hydroxy-5-nitrophenyl)azepane-2-carboxamide is O=C(Nc1cc([N+](=O)[O-])ccc1O)C1CCCCCN1.
What is the InChIKey of N-(2-hydroxy-5-nitrophenyl)azepane-2-carboxamide?
The InChIKey is JDDSFNNRJKAIGA-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H17N3O4/c17-12-6-5-9(16(19)20)8-11(12)15-13(18)10-4-2-1-3-7-14-10/h5-6,8,10,14,17H,1-4,7H2,(H,15,18).
What are the key properties of N-(2-hydroxy-5-nitrophenyl)azepane-2-carboxamide?
N-(2-hydroxy-5-nitrophenyl)azepane-2-carboxamide has a molecular weight of 279.30 g/mol, XLogP of 1.77, 3 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-(2-hydroxy-5-nitrophenyl)azepane-2-carboxamide is sourced from PubChem (CID 107744864), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).