(3-amino-2-nitrophenyl)-(3-hydroxy-8-azabicyclo[3.2.1]octan-8-yl)methanone

C14H17N3O4 — CID 115549075

IUPAC(3-amino-2-nitrophenyl)-(3-hydroxy-8-azabicyclo[3.2.1]octan-8-yl)methanone
SMILESNc1cccc(C(=O)N2C3CCC2CC(O)C3)c1[N+](=O)[O-]
InChIInChI=1S/C14H17N3O4/c15-12-3-1-2-11(13(12)17(20)21)14(19)16-8-4-5-9(16)7-10(18)6-8/h1-3,8-10,18H,4-7,15H2
InChIKeyQZAUOLILDBNYDS-UHFFFAOYSA-N
MW291.31 g/mol
LogP1.30
Rot. Bonds2

About (3-amino-2-nitrophenyl)-(3-hydroxy-8-azabicyclo[3.2.1]octan-8-yl)methanone

(3-amino-2-nitrophenyl)-(3-hydroxy-8-azabicyclo[3.2.1]octan-8-yl)methanone (PubChem CID 115549075) has the molecular formula C14H17N3O4 and a molecular weight of 291.31 g/mol. Its IUPAC name is (3-amino-2-nitrophenyl)-(3-hydroxy-8-azabicyclo[3.2.1]octan-8-yl)methanone.

Molecular Properties

Compound Name(3-amino-2-nitrophenyl)-(3-hydroxy-8-azabicyclo[3.2.1]octan-8-yl)methanone
PubChem CID115549075
Molecular FormulaC14H17N3O4
Molecular Weight291.31 g/mol
Exact Mass291.12
IUPAC Name(3-amino-2-nitrophenyl)-(3-hydroxy-8-azabicyclo[3.2.1]octan-8-yl)methanone
SMILESNc1cccc(C(=O)N2C3CCC2CC(O)C3)c1[N+](=O)[O-]
InChIInChI=1S/C14H17N3O4/c15-12-3-1-2-11(13(12)17(20)21)14(19)16-8-4-5-9(16)7-10(18)6-8/h1-3,8-10,18H,4-7,15H2
InChIKeyQZAUOLILDBNYDS-UHFFFAOYSA-N
XLogP1.30
TPSA109.70 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds2
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500291.31
LogP ≤ 51.30
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

Analyze (3-amino-2-nitrophenyl)-(3-hydroxy-8-azabicyclo[3.2.1]octan-8-yl)methanone with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

(3-amino-2-nitrophenyl)-(3,4-dihydroxypyrrolidin-1-yl)methanone
CID 106673811
(3-amino-8-azabicyclo[3.2.1]octan-8-yl)-(3-methyl-2-nitrophenyl)methanone
CID 61234416
(3-amino-2-nitrophenyl)-[4-(dimethylamino)piperidin-1-yl]methanone
CID 115548549
(2,3-dichlorophenyl)-(3-hydroxy-8-azabicyclo[3.2.1]octan-8-yl)methanone
CID 63764835
(3-amino-8-azabicyclo[3.2.1]octan-8-yl)-(2-nitrophenyl)methanone
CID 61234044
(3-amino-2-nitrophenyl)-(4-methylpiperazin-1-yl)methanone
CID 115548225
(3-hydroxy-8-azabicyclo[3.2.1]octan-8-yl)-(2-hydroxy-3-methylphenyl)methanone
CID 63764476
(3-amino-8-azabicyclo[3.2.1]octan-8-yl)-(2-methyl-3-nitrophenyl)methanone
CID 61234972
(3-amino-2-nitrophenyl)-[2-(hydroxymethyl)piperidin-1-yl]methanone
CID 115548833
3-(3-hydroxy-8-azabicyclo[3.2.1]octane-8-carbonyl)-1H-pyridin-2-one
CID 63763273
3-amino-N,N-bis(cyclopropylmethyl)-2-nitrobenzamide
CID 115549135
(3-amino-2-nitrophenyl)-(4-hydroxy-4-methylpiperidin-1-yl)methanone
CID 115549321

Frequently Asked Questions

What is the IUPAC name of (3-amino-2-nitrophenyl)-(3-hydroxy-8-azabicyclo[3.2.1]octan-8-yl)methanone?
The IUPAC name of (3-amino-2-nitrophenyl)-(3-hydroxy-8-azabicyclo[3.2.1]octan-8-yl)methanone (CID 115549075) is (3-amino-2-nitrophenyl)-(3-hydroxy-8-azabicyclo[3.2.1]octan-8-yl)methanone.
What is the SMILES notation for (3-amino-2-nitrophenyl)-(3-hydroxy-8-azabicyclo[3.2.1]octan-8-yl)methanone?
The canonical SMILES for (3-amino-2-nitrophenyl)-(3-hydroxy-8-azabicyclo[3.2.1]octan-8-yl)methanone is Nc1cccc(C(=O)N2C3CCC2CC(O)C3)c1[N+](=O)[O-].
What is the InChIKey of (3-amino-2-nitrophenyl)-(3-hydroxy-8-azabicyclo[3.2.1]octan-8-yl)methanone?
The InChIKey is QZAUOLILDBNYDS-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H17N3O4/c15-12-3-1-2-11(13(12)17(20)21)14(19)16-8-4-5-9(16)7-10(18)6-8/h1-3,8-10,18H,4-7,15H2.
What are the key properties of (3-amino-2-nitrophenyl)-(3-hydroxy-8-azabicyclo[3.2.1]octan-8-yl)methanone?
(3-amino-2-nitrophenyl)-(3-hydroxy-8-azabicyclo[3.2.1]octan-8-yl)methanone has a molecular weight of 291.31 g/mol, XLogP of 1.30, 2 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (3-amino-2-nitrophenyl)-(3-hydroxy-8-azabicyclo[3.2.1]octan-8-yl)methanone is sourced from PubChem (CID 115549075), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).