1-[2-(bromomethyl)-3-methylbutyl]-6-nitro-3,4-dihydroquinolin-2-one

C15H19BrN2O3 — CID 65011642

IUPAC1-[2-(bromomethyl)-3-methylbutyl]-6-nitro-3,4-dihydroquinolin-2-one
SMILESCC(C)C(CBr)CN1C(=O)CCc2cc([N+](=O)[O-])ccc21
InChIInChI=1S/C15H19BrN2O3/c1-10(2)12(8-16)9-17-14-5-4-13(18(20)21)7-11(14)3-6-15(17)19/h4-5,7,10,12H,3,6,8-9H2,1-2H3
InChIKeyCCXMLUANJLOJGE-UHFFFAOYSA-N
MW355.23 g/mol
LogP3.54
Rot. Bonds5

About 1-[2-(bromomethyl)-3-methylbutyl]-6-nitro-3,4-dihydroquinolin-2-one

1-[2-(bromomethyl)-3-methylbutyl]-6-nitro-3,4-dihydroquinolin-2-one (PubChem CID 65011642) has the molecular formula C15H19BrN2O3 and a molecular weight of 355.23 g/mol. Its IUPAC name is 1-[2-(bromomethyl)-3-methylbutyl]-6-nitro-3,4-dihydroquinolin-2-one.

Molecular Properties

Compound Name1-[2-(bromomethyl)-3-methylbutyl]-6-nitro-3,4-dihydroquinolin-2-one
PubChem CID65011642
Molecular FormulaC15H19BrN2O3
Molecular Weight355.23 g/mol
Exact Mass354.06
IUPAC Name1-[2-(bromomethyl)-3-methylbutyl]-6-nitro-3,4-dihydroquinolin-2-one
SMILESCC(C)C(CBr)CN1C(=O)CCc2cc([N+](=O)[O-])ccc21
InChIInChI=1S/C15H19BrN2O3/c1-10(2)12(8-16)9-17-14-5-4-13(18(20)21)7-11(14)3-6-15(17)19/h4-5,7,10,12H,3,6,8-9H2,1-2H3
InChIKeyCCXMLUANJLOJGE-UHFFFAOYSA-N
XLogP3.54
TPSA63.45 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500355.23
LogP ≤ 53.54
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

1-[[1-(bromomethyl)cyclobutyl]methyl]-6-nitro-3,4-dihydroquinolin-2-one
CID 65007670
1-[2-(bromomethyl)-4-nitrophenyl]pyrrolidine-2,5-dione
CID 129185501
1-(1-ethoxyethyl)-6-nitro-3,4-dihydroquinolin-2-one
CID 126505110
methyl-[2-(6-nitro-2-oxo-3,4-dihydroquinolin-1-yl)ethyl]carbamic acid
CID 123878031
6-nitro-1-[3-(propylamino)propyl]-3,4-dihydroquinolin-2-one
CID 61387942
1-[(2-bromobenzene-5-id-1-yl)methyl]-6-nitro-3,4-dihydroquinolin-2-one;ethane;zinc;dicyanide
CID 170748671
7-nitro-1-(2-oxobutyl)-4,5-dihydro-3H-1-benzazepin-2-one
CID 62039969
1-(2-hydroxyethyl)-7-nitro-4,5-dihydro-3H-1-benzazepin-2-one
CID 43509796
1-ethyl-6-(4-nitroanilino)-3,4-dihydroquinolin-2-one
CID 133459327
1-[3-(2-hydroxyethylamino)propyl]-6-nitro-3,4-dihydroquinolin-2-one
CID 57343560
1-(3-hydroxybutyl)-5-nitro-3H-indol-2-one
CID 114983007
6-nitro-1-(1-phenylpropyl)-3,4-dihydroquinolin-2-one
CID 170748239

Frequently Asked Questions

What is the IUPAC name of 1-[2-(bromomethyl)-3-methylbutyl]-6-nitro-3,4-dihydroquinolin-2-one?
The IUPAC name of 1-[2-(bromomethyl)-3-methylbutyl]-6-nitro-3,4-dihydroquinolin-2-one (CID 65011642) is 1-[2-(bromomethyl)-3-methylbutyl]-6-nitro-3,4-dihydroquinolin-2-one.
What is the SMILES notation for 1-[2-(bromomethyl)-3-methylbutyl]-6-nitro-3,4-dihydroquinolin-2-one?
The canonical SMILES for 1-[2-(bromomethyl)-3-methylbutyl]-6-nitro-3,4-dihydroquinolin-2-one is CC(C)C(CBr)CN1C(=O)CCc2cc([N+](=O)[O-])ccc21.
What is the InChIKey of 1-[2-(bromomethyl)-3-methylbutyl]-6-nitro-3,4-dihydroquinolin-2-one?
The InChIKey is CCXMLUANJLOJGE-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H19BrN2O3/c1-10(2)12(8-16)9-17-14-5-4-13(18(20)21)7-11(14)3-6-15(17)19/h4-5,7,10,12H,3,6,8-9H2,1-2H3.
What are the key properties of 1-[2-(bromomethyl)-3-methylbutyl]-6-nitro-3,4-dihydroquinolin-2-one?
1-[2-(bromomethyl)-3-methylbutyl]-6-nitro-3,4-dihydroquinolin-2-one has a molecular weight of 355.23 g/mol, XLogP of 3.54, 5 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[2-(bromomethyl)-3-methylbutyl]-6-nitro-3,4-dihydroquinolin-2-one is sourced from PubChem (CID 65011642), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).