1-(6-bromo-3-nitroquinolin-4-yl)azetidin-3-amine

C12H11BrN4O2 — CID 65249523

IUPAC1-(6-bromo-3-nitroquinolin-4-yl)azetidin-3-amine
SMILESNC1CN(c2c([N+](=O)[O-])cnc3ccc(Br)cc23)C1
InChIInChI=1S/C12H11BrN4O2/c13-7-1-2-10-9(3-7)12(16-5-8(14)6-16)11(4-15-10)17(18)19/h1-4,8H,5-6,14H2
InChIKeyPNHJAOXIAGNGPC-UHFFFAOYSA-N
MW323.15 g/mol
LogP2.05
Rot. Bonds2

About 1-(6-bromo-3-nitroquinolin-4-yl)azetidin-3-amine

1-(6-bromo-3-nitroquinolin-4-yl)azetidin-3-amine (PubChem CID 65249523) has the molecular formula C12H11BrN4O2 and a molecular weight of 323.15 g/mol. Its IUPAC name is 1-(6-bromo-3-nitroquinolin-4-yl)azetidin-3-amine.

Molecular Properties

Compound Name1-(6-bromo-3-nitroquinolin-4-yl)azetidin-3-amine
PubChem CID65249523
Molecular FormulaC12H11BrN4O2
Molecular Weight323.15 g/mol
Exact Mass322.01
IUPAC Name1-(6-bromo-3-nitroquinolin-4-yl)azetidin-3-amine
SMILESNC1CN(c2c([N+](=O)[O-])cnc3ccc(Br)cc23)C1
InChIInChI=1S/C12H11BrN4O2/c13-7-1-2-10-9(3-7)12(16-5-8(14)6-16)11(4-15-10)17(18)19/h1-4,8H,5-6,14H2
InChIKeyPNHJAOXIAGNGPC-UHFFFAOYSA-N
XLogP2.05
TPSA85.29 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds2
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500323.15
LogP ≤ 52.05
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

1-(6-bromo-3-nitroquinolin-4-yl)-N-methylpyrrolidin-3-amine
CID 115300891
1-N-(6-bromo-3-nitroquinolin-4-yl)cyclopropane-1,2-diamine
CID 43621528
1-(4-bromo-2-nitrophenyl)azetidin-3-amine
CID 65250097
1-(3-nitroquinolin-4-yl)pyrrolidine-3,4-diol
CID 106673427
6-bromo-4-(bromomethyl)-3-nitroquinoline
CID 138454031
2-(6-bromo-3-nitroquinolin-4-yl)-1-cyclopropylethanamine
CID 63353378
2-(6-bromo-3-nitroquinolin-4-yl)acetic acid
CID 104571308
6-bromo-3-nitro-4-pyrrolidin-3-yloxyquinoline
CID 62347950
3-(6-bromo-3-nitroquinolin-4-yl)butan-2-ol
CID 55161443
1-[4-[(6-bromo-3-nitroquinolin-4-yl)amino]piperidin-1-yl]ethanone
CID 135145607
6-bromo-3-nitro-4-(pyrrolidin-2-ylmethoxy)quinoline
CID 62348341
2-[(6-bromo-3-nitroquinolin-4-yl)amino]propanoic acid
CID 43621517

Frequently Asked Questions

What is the IUPAC name of 1-(6-bromo-3-nitroquinolin-4-yl)azetidin-3-amine?
The IUPAC name of 1-(6-bromo-3-nitroquinolin-4-yl)azetidin-3-amine (CID 65249523) is 1-(6-bromo-3-nitroquinolin-4-yl)azetidin-3-amine.
What is the SMILES notation for 1-(6-bromo-3-nitroquinolin-4-yl)azetidin-3-amine?
The canonical SMILES for 1-(6-bromo-3-nitroquinolin-4-yl)azetidin-3-amine is NC1CN(c2c([N+](=O)[O-])cnc3ccc(Br)cc23)C1.
What is the InChIKey of 1-(6-bromo-3-nitroquinolin-4-yl)azetidin-3-amine?
The InChIKey is PNHJAOXIAGNGPC-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H11BrN4O2/c13-7-1-2-10-9(3-7)12(16-5-8(14)6-16)11(4-15-10)17(18)19/h1-4,8H,5-6,14H2.
What are the key properties of 1-(6-bromo-3-nitroquinolin-4-yl)azetidin-3-amine?
1-(6-bromo-3-nitroquinolin-4-yl)azetidin-3-amine has a molecular weight of 323.15 g/mol, XLogP of 2.05, 2 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(6-bromo-3-nitroquinolin-4-yl)azetidin-3-amine is sourced from PubChem (CID 65249523), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).