6-bromo-3-nitro-N-(oxan-4-ylmethyl)quinolin-4-amine

C15H16BrN3O3 — CID 141174960

IUPAC6-bromo-3-nitro-N-(oxan-4-ylmethyl)quinolin-4-amine
SMILESO=[N+]([O-])c1cnc2ccc(Br)cc2c1NCC1CCOCC1
InChIInChI=1S/C15H16BrN3O3/c16-11-1-2-13-12(7-11)15(14(9-17-13)19(20)21)18-8-10-3-5-22-6-4-10/h1-2,7,9-10H,3-6,8H2,(H,17,18)
InChIKeyNVZWREWYPCCPRH-UHFFFAOYSA-N
MW366.22 g/mol
LogP3.74
Rot. Bonds4

About 6-bromo-3-nitro-N-(oxan-4-ylmethyl)quinolin-4-amine

6-bromo-3-nitro-N-(oxan-4-ylmethyl)quinolin-4-amine (PubChem CID 141174960) has the molecular formula C15H16BrN3O3 and a molecular weight of 366.22 g/mol. Its IUPAC name is 6-bromo-3-nitro-N-(oxan-4-ylmethyl)quinolin-4-amine.

Molecular Properties

Compound Name6-bromo-3-nitro-N-(oxan-4-ylmethyl)quinolin-4-amine
PubChem CID141174960
Molecular FormulaC15H16BrN3O3
Molecular Weight366.22 g/mol
Exact Mass365.04
IUPAC Name6-bromo-3-nitro-N-(oxan-4-ylmethyl)quinolin-4-amine
SMILESO=[N+]([O-])c1cnc2ccc(Br)cc2c1NCC1CCOCC1
InChIInChI=1S/C15H16BrN3O3/c16-11-1-2-13-12(7-11)15(14(9-17-13)19(20)21)18-8-10-3-5-22-6-4-10/h1-2,7,9-10H,3-6,8H2,(H,17,18)
InChIKeyNVZWREWYPCCPRH-UHFFFAOYSA-N
XLogP3.74
TPSA77.29 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500366.22
LogP ≤ 53.74
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

6-Bromo-4-(piperazin-1-yl)quinoline
CID 17040080
7-Bromo-3-nitroquinolin-4-amine
CID 91619940
6-Bromo-3-nitroquinoline 1-oxide
CID 17979847
2-(4-((6-Bromo-3-nitroquinolin-4-yl)amino)phenyl)-2-methylpropanenitrile
CID 42609567
Methyl 1-(4-(6-bromo-3-nitroquinolin-4-ylamino)-2-(trifluoromethyl)phenyl)piperidine-4-carboxylate
CID 67008148
2-[4-[(6-Bromo-7-fluoro-3-nitroquinolin-4-yl)amino]-1-hydroxycyclohexyl]acetonitrile
CID 117889339
Butyl 4-[(6-bromo-7-fluoro-3-nitroquinolin-4-yl)amino]-3-fluoropiperidine-1-carboxylate
CID 117890475
6-Bromo-3-nitro-N-(3-(trifluoromethyl)phenyl)quinolin-4-amine
CID 118077827
6-Bromo-7-fluoro-N-(4-methyloxan-4-yl)-3-nitroquinolin-4 amine
CID 118498651
6-Bromo-7-fluoro-N'-(4-methyloxan-4-yl)quinoline-3,4-diamine
CID 118498671
6-bromo-7-fluoro-3-N-(4-methyloxan-4-yl)quinoline-3,4-diamine
CID 124138055
6-bromo-N-[(1S,3R)-3-fluorocyclopentyl]-3-nitroquinolin-4-amine
CID 126666762

Frequently Asked Questions

What is the IUPAC name of 6-bromo-3-nitro-N-(oxan-4-ylmethyl)quinolin-4-amine?
The IUPAC name of 6-bromo-3-nitro-N-(oxan-4-ylmethyl)quinolin-4-amine (CID 141174960) is 6-bromo-3-nitro-N-(oxan-4-ylmethyl)quinolin-4-amine.
What is the SMILES notation for 6-bromo-3-nitro-N-(oxan-4-ylmethyl)quinolin-4-amine?
The canonical SMILES for 6-bromo-3-nitro-N-(oxan-4-ylmethyl)quinolin-4-amine is O=[N+]([O-])c1cnc2ccc(Br)cc2c1NCC1CCOCC1.
What is the InChIKey of 6-bromo-3-nitro-N-(oxan-4-ylmethyl)quinolin-4-amine?
The InChIKey is NVZWREWYPCCPRH-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H16BrN3O3/c16-11-1-2-13-12(7-11)15(14(9-17-13)19(20)21)18-8-10-3-5-22-6-4-10/h1-2,7,9-10H,3-6,8H2,(H,17,18).
What are the key properties of 6-bromo-3-nitro-N-(oxan-4-ylmethyl)quinolin-4-amine?
6-bromo-3-nitro-N-(oxan-4-ylmethyl)quinolin-4-amine has a molecular weight of 366.22 g/mol, XLogP of 3.74, 4 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 6-bromo-3-nitro-N-(oxan-4-ylmethyl)quinolin-4-amine is sourced from PubChem (CID 141174960), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).