N-butyl-2-chloro-3-nitroquinolin-4-amine

C13H14ClN3O2 — CID 15224449

IUPACN-butyl-2-chloro-3-nitroquinolin-4-amine
SMILESCCCCNc1c([N+](=O)[O-])c(Cl)nc2ccccc12
InChIInChI=1S/C13H14ClN3O2/c1-2-3-8-15-11-9-6-4-5-7-10(9)16-13(14)12(11)17(18)19/h4-7H,2-3,8H2,1H3,(H,15,16)
InChIKeyIUBQPEGSMXBZFX-UHFFFAOYSA-N
MW279.73 g/mol
LogP4.01
Rot. Bonds5

About N-butyl-2-chloro-3-nitroquinolin-4-amine

N-butyl-2-chloro-3-nitroquinolin-4-amine (PubChem CID 15224449) has the molecular formula C13H14ClN3O2 and a molecular weight of 279.73 g/mol. Its IUPAC name is N-butyl-2-chloro-3-nitroquinolin-4-amine.

Molecular Properties

Compound NameN-butyl-2-chloro-3-nitroquinolin-4-amine
PubChem CID15224449
Molecular FormulaC13H14ClN3O2
Molecular Weight279.73 g/mol
Exact Mass279.08
IUPAC NameN-butyl-2-chloro-3-nitroquinolin-4-amine
SMILESCCCCNc1c([N+](=O)[O-])c(Cl)nc2ccccc12
InChIInChI=1S/C13H14ClN3O2/c1-2-3-8-15-11-9-6-4-5-7-10(9)16-13(14)12(11)17(18)19/h4-7H,2-3,8H2,1H3,(H,15,16)
InChIKeyIUBQPEGSMXBZFX-UHFFFAOYSA-N
XLogP4.01
TPSA68.06 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500279.73
LogP ≤ 54.01
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': '2-halo_pyridine', 'substructure': 'N/A'}, {'alert_name': 'Aliphatic_long_chain', '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 N-butyl-2-chloro-3-nitroquinolin-4-amine?
The IUPAC name of N-butyl-2-chloro-3-nitroquinolin-4-amine (CID 15224449) is N-butyl-2-chloro-3-nitroquinolin-4-amine.
What is the SMILES notation for N-butyl-2-chloro-3-nitroquinolin-4-amine?
The canonical SMILES for N-butyl-2-chloro-3-nitroquinolin-4-amine is CCCCNc1c([N+](=O)[O-])c(Cl)nc2ccccc12.
What is the InChIKey of N-butyl-2-chloro-3-nitroquinolin-4-amine?
The InChIKey is IUBQPEGSMXBZFX-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H14ClN3O2/c1-2-3-8-15-11-9-6-4-5-7-10(9)16-13(14)12(11)17(18)19/h4-7H,2-3,8H2,1H3,(H,15,16).
What are the key properties of N-butyl-2-chloro-3-nitroquinolin-4-amine?
N-butyl-2-chloro-3-nitroquinolin-4-amine has a molecular weight of 279.73 g/mol, XLogP of 4.01, 5 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-butyl-2-chloro-3-nitroquinolin-4-amine is sourced from PubChem (CID 15224449), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).