N-(6-bromo-3-nitroquinolin-4-yl)-3,5-dimethyl-1,2-oxazol-4-amine

C14H11BrN4O3 — CID 59620045

IUPACN-(6-bromo-3-nitroquinolin-4-yl)-3,5-dimethyl-1,2-oxazol-4-amine
SMILESCc1noc(C)c1Nc1c([N+](=O)[O-])cnc2ccc(Br)cc12
InChIInChI=1S/C14H11BrN4O3/c1-7-13(8(2)22-18-7)17-14-10-5-9(15)3-4-11(10)16-6-12(14)19(20)21/h3-6H,1-2H3,(H,16,17)
InChIKeyMRVXVEVEVSGXQX-UHFFFAOYSA-N
MW363.17 g/mol
LogP4.25
Rot. Bonds3

About N-(6-bromo-3-nitroquinolin-4-yl)-3,5-dimethyl-1,2-oxazol-4-amine

N-(6-bromo-3-nitroquinolin-4-yl)-3,5-dimethyl-1,2-oxazol-4-amine (PubChem CID 59620045) has the molecular formula C14H11BrN4O3 and a molecular weight of 363.17 g/mol. Its IUPAC name is N-(6-bromo-3-nitroquinolin-4-yl)-3,5-dimethyl-1,2-oxazol-4-amine.

Molecular Properties

Compound NameN-(6-bromo-3-nitroquinolin-4-yl)-3,5-dimethyl-1,2-oxazol-4-amine
PubChem CID59620045
Molecular FormulaC14H11BrN4O3
Molecular Weight363.17 g/mol
Exact Mass362.00
IUPAC NameN-(6-bromo-3-nitroquinolin-4-yl)-3,5-dimethyl-1,2-oxazol-4-amine
SMILESCc1noc(C)c1Nc1c([N+](=O)[O-])cnc2ccc(Br)cc12
InChIInChI=1S/C14H11BrN4O3/c1-7-13(8(2)22-18-7)17-14-10-5-9(15)3-4-11(10)16-6-12(14)19(20)21/h3-6H,1-2H3,(H,16,17)
InChIKeyMRVXVEVEVSGXQX-UHFFFAOYSA-N
XLogP4.25
TPSA94.09 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds3
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500363.17
LogP ≤ 54.25
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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

2-[(6-bromo-3-nitroquinolin-4-yl)amino]propanoic acid
CID 43621517
N-(6-bromo-3-nitroquinolin-4-yl)-N'-propan-2-ylethane-1,2-diamine
CID 62664666
6-bromo-N-(2-chloro-4-fluorophenyl)-3-nitroquinolin-4-amine
CID 66870484
6-bromo-3-nitro-N-[3-(trifluoromethyl)phenyl]quinolin-4-amine
CID 118077827
1-N-(6-bromo-3-nitroquinolin-4-yl)cyclopropane-1,2-diamine
CID 43621528
6-bromo-N-[(1R)-1-(4-fluorophenyl)ethyl]-3-nitroquinolin-4-amine
CID 138958118
1-[4-[(6-bromo-3-nitroquinolin-4-yl)amino]piperidin-1-yl]ethanone
CID 135145607
6-bromo-4-(bromomethyl)-3-nitroquinoline
CID 138454031
[4-[(6-bromo-3-nitroquinolin-4-yl)amino]piperidin-1-yl] tert-butyl carbonate
CID 141276989
3-(6-bromo-3-nitroquinolin-4-yl)butan-2-ol
CID 55161443
2-(6-bromo-3-nitroquinolin-4-yl)acetic acid
CID 104571308
7-bromo-N-[(4-methylphenyl)methyl]-3-nitroquinolin-4-amine
CID 173202822

Frequently Asked Questions

What is the IUPAC name of N-(6-bromo-3-nitroquinolin-4-yl)-3,5-dimethyl-1,2-oxazol-4-amine?
The IUPAC name of N-(6-bromo-3-nitroquinolin-4-yl)-3,5-dimethyl-1,2-oxazol-4-amine (CID 59620045) is N-(6-bromo-3-nitroquinolin-4-yl)-3,5-dimethyl-1,2-oxazol-4-amine.
What is the SMILES notation for N-(6-bromo-3-nitroquinolin-4-yl)-3,5-dimethyl-1,2-oxazol-4-amine?
The canonical SMILES for N-(6-bromo-3-nitroquinolin-4-yl)-3,5-dimethyl-1,2-oxazol-4-amine is Cc1noc(C)c1Nc1c([N+](=O)[O-])cnc2ccc(Br)cc12.
What is the InChIKey of N-(6-bromo-3-nitroquinolin-4-yl)-3,5-dimethyl-1,2-oxazol-4-amine?
The InChIKey is MRVXVEVEVSGXQX-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H11BrN4O3/c1-7-13(8(2)22-18-7)17-14-10-5-9(15)3-4-11(10)16-6-12(14)19(20)21/h3-6H,1-2H3,(H,16,17).
What are the key properties of N-(6-bromo-3-nitroquinolin-4-yl)-3,5-dimethyl-1,2-oxazol-4-amine?
N-(6-bromo-3-nitroquinolin-4-yl)-3,5-dimethyl-1,2-oxazol-4-amine has a molecular weight of 363.17 g/mol, XLogP of 4.25, 3 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-(6-bromo-3-nitroquinolin-4-yl)-3,5-dimethyl-1,2-oxazol-4-amine is sourced from PubChem (CID 59620045), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).