1-[(2-chloro-3-nitroquinolin-4-yl)amino]-2-methylpropan-2-ol

C13H14ClN3O3 — CID 12051696

IUPAC1-[(2-chloro-3-nitroquinolin-4-yl)amino]-2-methylpropan-2-ol
SMILESCC(C)(O)CNc1c([N+](=O)[O-])c(Cl)nc2ccccc12
InChIInChI=1S/C13H14ClN3O3/c1-13(2,18)7-15-10-8-5-3-4-6-9(8)16-12(14)11(10)17(19)20/h3-6,18H,7H2,1-2H3,(H,15,16)
InChIKeyJTQRHJOAARSHIV-UHFFFAOYSA-N
MW295.73 g/mol
LogP2.98
Rot. Bonds4

About 1-[(2-chloro-3-nitroquinolin-4-yl)amino]-2-methylpropan-2-ol

1-[(2-chloro-3-nitroquinolin-4-yl)amino]-2-methylpropan-2-ol (PubChem CID 12051696) has the molecular formula C13H14ClN3O3 and a molecular weight of 295.73 g/mol. Its IUPAC name is 1-[(2-chloro-3-nitroquinolin-4-yl)amino]-2-methylpropan-2-ol.

Molecular Properties

Compound Name1-[(2-chloro-3-nitroquinolin-4-yl)amino]-2-methylpropan-2-ol
PubChem CID12051696
Molecular FormulaC13H14ClN3O3
Molecular Weight295.73 g/mol
Exact Mass295.07
IUPAC Name1-[(2-chloro-3-nitroquinolin-4-yl)amino]-2-methylpropan-2-ol
SMILESCC(C)(O)CNc1c([N+](=O)[O-])c(Cl)nc2ccccc12
InChIInChI=1S/C13H14ClN3O3/c1-13(2,18)7-15-10-8-5-3-4-6-9(8)16-12(14)11(10)17(19)20/h3-6,18H,7H2,1-2H3,(H,15,16)
InChIKeyJTQRHJOAARSHIV-UHFFFAOYSA-N
XLogP2.98
TPSA88.29 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500295.73
LogP ≤ 52.98
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'}

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Frequently Asked Questions

What is the IUPAC name of 1-[(2-chloro-3-nitroquinolin-4-yl)amino]-2-methylpropan-2-ol?
The IUPAC name of 1-[(2-chloro-3-nitroquinolin-4-yl)amino]-2-methylpropan-2-ol (CID 12051696) is 1-[(2-chloro-3-nitroquinolin-4-yl)amino]-2-methylpropan-2-ol.
What is the SMILES notation for 1-[(2-chloro-3-nitroquinolin-4-yl)amino]-2-methylpropan-2-ol?
The canonical SMILES for 1-[(2-chloro-3-nitroquinolin-4-yl)amino]-2-methylpropan-2-ol is CC(C)(O)CNc1c([N+](=O)[O-])c(Cl)nc2ccccc12.
What is the InChIKey of 1-[(2-chloro-3-nitroquinolin-4-yl)amino]-2-methylpropan-2-ol?
The InChIKey is JTQRHJOAARSHIV-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H14ClN3O3/c1-13(2,18)7-15-10-8-5-3-4-6-9(8)16-12(14)11(10)17(19)20/h3-6,18H,7H2,1-2H3,(H,15,16).
What are the key properties of 1-[(2-chloro-3-nitroquinolin-4-yl)amino]-2-methylpropan-2-ol?
1-[(2-chloro-3-nitroquinolin-4-yl)amino]-2-methylpropan-2-ol has a molecular weight of 295.73 g/mol, XLogP of 2.98, 4 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(2-chloro-3-nitroquinolin-4-yl)amino]-2-methylpropan-2-ol is sourced from PubChem (CID 12051696), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).