2-[(6-chloro-3-nitro-2-pyridinyl)amino]cycloheptan-1-ol

C12H16ClN3O3 — CID 113394870

IUPAC2-[(6-chloro-3-nitro-2-pyridinyl)amino]cycloheptan-1-ol
SMILESO=[N+]([O-])c1ccc(Cl)nc1NC1CCCCCC1O
InChIInChI=1S/C12H16ClN3O3/c13-11-7-6-9(16(18)19)12(15-11)14-8-4-2-1-3-5-10(8)17/h6-8,10,17H,1-5H2,(H,14,15)
InChIKeyJSHKVUIIICHKLE-UHFFFAOYSA-N
MW285.73 g/mol
LogP2.75
Rot. Bonds3

About 2-[(6-chloro-3-nitro-2-pyridinyl)amino]cycloheptan-1-ol

2-[(6-chloro-3-nitro-2-pyridinyl)amino]cycloheptan-1-ol (PubChem CID 113394870) has the molecular formula C12H16ClN3O3 and a molecular weight of 285.73 g/mol. Its IUPAC name is 2-[(6-chloro-3-nitro-2-pyridinyl)amino]cycloheptan-1-ol.

Molecular Properties

Compound Name2-[(6-chloro-3-nitro-2-pyridinyl)amino]cycloheptan-1-ol
PubChem CID113394870
Molecular FormulaC12H16ClN3O3
Molecular Weight285.73 g/mol
Exact Mass285.09
IUPAC Name2-[(6-chloro-3-nitro-2-pyridinyl)amino]cycloheptan-1-ol
SMILESO=[N+]([O-])c1ccc(Cl)nc1NC1CCCCCC1O
InChIInChI=1S/C12H16ClN3O3/c13-11-7-6-9(16(18)19)12(15-11)14-8-4-2-1-3-5-10(8)17/h6-8,10,17H,1-5H2,(H,14,15)
InChIKeyJSHKVUIIICHKLE-UHFFFAOYSA-N
XLogP2.75
TPSA88.29 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500285.73
LogP ≤ 52.75
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': '2-halo_pyridine', 'substructure': 'N/A'}, {'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

Analyze 2-[(6-chloro-3-nitro-2-pyridinyl)amino]cycloheptan-1-ol 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

2-[(6-amino-3-nitro-2-pyridinyl)amino]cyclohexan-1-ol
CID 80827019
6-chloro-N-cyclohexyl-3-nitropyridin-2-amine
CID 43152693
2-[[6-(methylamino)-3-nitro-2-pyridinyl]amino]cyclohexan-1-ol
CID 80827369
N-(6-chloro-3-nitro-2-pyridinyl)cyclohexanesulfonamide
CID 104821433
6-chloro-N-(1-cyclohexylethyl)-3-nitropyridin-2-amine
CID 63549430
6-chloro-N-(2-cyclopentyloxyethyl)-3-nitropyridin-2-amine
CID 63833190
2-(2,6-dichloro-4-nitroanilino)cycloheptan-1-ol
CID 106891661
2-[4-[(6-chloro-3-nitro-2-pyridinyl)amino]piperidin-1-yl]acetamide
CID 106193246
N-(6-chloro-3-nitro-2-pyridinyl)-2,2-dimethylcyclohexane-1-carboxamide
CID 107186554
2-[4-[(6-chloro-3-nitro-2-pyridinyl)amino]cyclohexyl]acetonitrile
CID 163206956
2-[(8-nitroquinolin-5-yl)amino]cyclohexan-1-ol
CID 62359986
5-[(6-chloro-3-nitro-2-pyridinyl)amino]-1-methylpiperidin-2-one
CID 64669439

Frequently Asked Questions

What is the IUPAC name of 2-[(6-chloro-3-nitro-2-pyridinyl)amino]cycloheptan-1-ol?
The IUPAC name of 2-[(6-chloro-3-nitro-2-pyridinyl)amino]cycloheptan-1-ol (CID 113394870) is 2-[(6-chloro-3-nitro-2-pyridinyl)amino]cycloheptan-1-ol.
What is the SMILES notation for 2-[(6-chloro-3-nitro-2-pyridinyl)amino]cycloheptan-1-ol?
The canonical SMILES for 2-[(6-chloro-3-nitro-2-pyridinyl)amino]cycloheptan-1-ol is O=[N+]([O-])c1ccc(Cl)nc1NC1CCCCCC1O.
What is the InChIKey of 2-[(6-chloro-3-nitro-2-pyridinyl)amino]cycloheptan-1-ol?
The InChIKey is JSHKVUIIICHKLE-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H16ClN3O3/c13-11-7-6-9(16(18)19)12(15-11)14-8-4-2-1-3-5-10(8)17/h6-8,10,17H,1-5H2,(H,14,15).
What are the key properties of 2-[(6-chloro-3-nitro-2-pyridinyl)amino]cycloheptan-1-ol?
2-[(6-chloro-3-nitro-2-pyridinyl)amino]cycloheptan-1-ol has a molecular weight of 285.73 g/mol, XLogP of 2.75, 3 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(6-chloro-3-nitro-2-pyridinyl)amino]cycloheptan-1-ol is sourced from PubChem (CID 113394870), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).