2-chloro-N-(2-methylpropyl)-3-nitroquinolin-4-amine

C13H14ClN3O2 — CID 10934813

IUPAC2-chloro-N-(2-methylpropyl)-3-nitroquinolin-4-amine
SMILESCC(C)CNc1c([N+](=O)[O-])c(Cl)nc2ccccc12
InChIInChI=1S/C13H14ClN3O2/c1-8(2)7-15-11-9-5-3-4-6-10(9)16-13(14)12(11)17(18)19/h3-6,8H,7H2,1-2H3,(H,15,16)
InChIKeyDVWFDUDOJMSGAP-UHFFFAOYSA-N
MW279.73 g/mol
LogP3.86
Rot. Bonds4

About 2-chloro-N-(2-methylpropyl)-3-nitroquinolin-4-amine

2-chloro-N-(2-methylpropyl)-3-nitroquinolin-4-amine (PubChem CID 10934813) has the molecular formula C13H14ClN3O2 and a molecular weight of 279.73 g/mol. Its IUPAC name is 2-chloro-N-(2-methylpropyl)-3-nitroquinolin-4-amine.

Molecular Properties

Compound Name2-chloro-N-(2-methylpropyl)-3-nitroquinolin-4-amine
PubChem CID10934813
Molecular FormulaC13H14ClN3O2
Molecular Weight279.73 g/mol
Exact Mass279.08
IUPAC Name2-chloro-N-(2-methylpropyl)-3-nitroquinolin-4-amine
SMILESCC(C)CNc1c([N+](=O)[O-])c(Cl)nc2ccccc12
InChIInChI=1S/C13H14ClN3O2/c1-8(2)7-15-11-9-5-3-4-6-10(9)16-13(14)12(11)17(18)19/h3-6,8H,7H2,1-2H3,(H,15,16)
InChIKeyDVWFDUDOJMSGAP-UHFFFAOYSA-N
XLogP3.86
TPSA68.06 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500279.73
LogP ≤ 53.86
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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 2-chloro-N-(2-methylpropyl)-3-nitroquinolin-4-amine?
The IUPAC name of 2-chloro-N-(2-methylpropyl)-3-nitroquinolin-4-amine (CID 10934813) is 2-chloro-N-(2-methylpropyl)-3-nitroquinolin-4-amine.
What is the SMILES notation for 2-chloro-N-(2-methylpropyl)-3-nitroquinolin-4-amine?
The canonical SMILES for 2-chloro-N-(2-methylpropyl)-3-nitroquinolin-4-amine is CC(C)CNc1c([N+](=O)[O-])c(Cl)nc2ccccc12.
What is the InChIKey of 2-chloro-N-(2-methylpropyl)-3-nitroquinolin-4-amine?
The InChIKey is DVWFDUDOJMSGAP-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H14ClN3O2/c1-8(2)7-15-11-9-5-3-4-6-10(9)16-13(14)12(11)17(18)19/h3-6,8H,7H2,1-2H3,(H,15,16).
What are the key properties of 2-chloro-N-(2-methylpropyl)-3-nitroquinolin-4-amine?
2-chloro-N-(2-methylpropyl)-3-nitroquinolin-4-amine has a molecular weight of 279.73 g/mol, XLogP of 3.86, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-chloro-N-(2-methylpropyl)-3-nitroquinolin-4-amine is sourced from PubChem (CID 10934813), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).