N-(2-bromoprop-2-enyl)-3-nitroquinolin-4-amine

C12H10BrN3O2 — CID 113465098

IUPACN-(2-bromoprop-2-enyl)-3-nitroquinolin-4-amine
SMILESC=C(Br)CNc1c([N+](=O)[O-])cnc2ccccc12
InChIInChI=1S/C12H10BrN3O2/c1-8(13)6-15-12-9-4-2-3-5-10(9)14-7-11(12)16(17)18/h2-5,7H,1,6H2,(H,14,15)
InChIKeyULWOMLRUQNNBQZ-UHFFFAOYSA-N
MW308.14 g/mol
LogP3.46
Rot. Bonds4

About N-(2-bromoprop-2-enyl)-3-nitroquinolin-4-amine

N-(2-bromoprop-2-enyl)-3-nitroquinolin-4-amine (PubChem CID 113465098) has the molecular formula C12H10BrN3O2 and a molecular weight of 308.14 g/mol. Its IUPAC name is N-(2-bromoprop-2-enyl)-3-nitroquinolin-4-amine.

Molecular Properties

Compound NameN-(2-bromoprop-2-enyl)-3-nitroquinolin-4-amine
PubChem CID113465098
Molecular FormulaC12H10BrN3O2
Molecular Weight308.14 g/mol
Exact Mass307.00
IUPAC NameN-(2-bromoprop-2-enyl)-3-nitroquinolin-4-amine
SMILESC=C(Br)CNc1c([N+](=O)[O-])cnc2ccccc12
InChIInChI=1S/C12H10BrN3O2/c1-8(13)6-15-12-9-4-2-3-5-10(9)14-7-11(12)16(17)18/h2-5,7H,1,6H2,(H,14,15)
InChIKeyULWOMLRUQNNBQZ-UHFFFAOYSA-N
XLogP3.46
TPSA68.06 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500308.14
LogP ≤ 53.46
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

Analyze N-(2-bromoprop-2-enyl)-3-nitroquinolin-4-amine 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

4-[[(3-nitroquinolin-4-yl)amino]methyl]phenol
CID 171398102
3-[(3-nitroquinolin-4-yl)amino]propanamide
CID 103963977
2-[(3-nitroquinolin-4-yl)amino]ethyl carbamate
CID 23019820
N-(2-methoxy-2-methylpropyl)-3-nitroquinolin-4-amine
CID 104762572
5-[(3-nitroquinolin-4-yl)amino]pentan-2-ol
CID 106128996
N-(3-nitroquinolin-4-yl)methanesulfinamide
CID 164871225
N-(3-methylpentan-3-yl)-3-nitroquinolin-4-amine
CID 106329770
2-[(3-nitroquinolin-4-yl)amino]propan-1-ol
CID 14700381
2-methyl-2-N-(3-nitroquinolin-4-yl)propane-1,2-diamine
CID 68820625
3-nitro-N-(2-pyrrolidin-1-ylethyl)quinolin-4-amine
CID 103964055
3-[(3-nitroquinolin-4-yl)amino]butan-1-ol
CID 103964141
N-[2-(furan-2-yl)ethyl]-3-nitroquinolin-4-amine
CID 103963999

Frequently Asked Questions

What is the IUPAC name of N-(2-bromoprop-2-enyl)-3-nitroquinolin-4-amine?
The IUPAC name of N-(2-bromoprop-2-enyl)-3-nitroquinolin-4-amine (CID 113465098) is N-(2-bromoprop-2-enyl)-3-nitroquinolin-4-amine.
What is the SMILES notation for N-(2-bromoprop-2-enyl)-3-nitroquinolin-4-amine?
The canonical SMILES for N-(2-bromoprop-2-enyl)-3-nitroquinolin-4-amine is C=C(Br)CNc1c([N+](=O)[O-])cnc2ccccc12.
What is the InChIKey of N-(2-bromoprop-2-enyl)-3-nitroquinolin-4-amine?
The InChIKey is ULWOMLRUQNNBQZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H10BrN3O2/c1-8(13)6-15-12-9-4-2-3-5-10(9)14-7-11(12)16(17)18/h2-5,7H,1,6H2,(H,14,15).
What are the key properties of N-(2-bromoprop-2-enyl)-3-nitroquinolin-4-amine?
N-(2-bromoprop-2-enyl)-3-nitroquinolin-4-amine has a molecular weight of 308.14 g/mol, XLogP of 3.46, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-(2-bromoprop-2-enyl)-3-nitroquinolin-4-amine is sourced from PubChem (CID 113465098), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).