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

C15H17BrN2O3 — CID 65007670

IUPAC1-[[1-(bromomethyl)cyclobutyl]methyl]-6-nitro-3,4-dihydroquinolin-2-one
SMILESO=C1CCc2cc([N+](=O)[O-])ccc2N1CC1(CBr)CCC1
InChIInChI=1S/C15H17BrN2O3/c16-9-15(6-1-7-15)10-17-13-4-3-12(18(20)21)8-11(13)2-5-14(17)19/h3-4,8H,1-2,5-7,9-10H2
InChIKeyLMQJGLWPPNAERH-UHFFFAOYSA-N
MW353.22 g/mol
LogP3.44
Rot. Bonds4

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

1-[[1-(bromomethyl)cyclobutyl]methyl]-6-nitro-3,4-dihydroquinolin-2-one (PubChem CID 65007670) has the molecular formula C15H17BrN2O3 and a molecular weight of 353.22 g/mol. Its IUPAC name is 1-[[1-(bromomethyl)cyclobutyl]methyl]-6-nitro-3,4-dihydroquinolin-2-one.

Molecular Properties

Compound Name1-[[1-(bromomethyl)cyclobutyl]methyl]-6-nitro-3,4-dihydroquinolin-2-one
PubChem CID65007670
Molecular FormulaC15H17BrN2O3
Molecular Weight353.22 g/mol
Exact Mass352.04
IUPAC Name1-[[1-(bromomethyl)cyclobutyl]methyl]-6-nitro-3,4-dihydroquinolin-2-one
SMILESO=C1CCc2cc([N+](=O)[O-])ccc2N1CC1(CBr)CCC1
InChIInChI=1S/C15H17BrN2O3/c16-9-15(6-1-7-15)10-17-13-4-3-12(18(20)21)8-11(13)2-5-14(17)19/h3-4,8H,1-2,5-7,9-10H2
InChIKeyLMQJGLWPPNAERH-UHFFFAOYSA-N
XLogP3.44
TPSA63.45 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500353.22
LogP ≤ 53.44
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-fluoro-3,4-dihydroquinolin-2-one
CID 65007723
1-[2-(bromomethyl)-3-methylbutyl]-6-nitro-3,4-dihydroquinolin-2-one
CID 65011642
1-[[1-(bromomethyl)cyclobutyl]methyl]-5-nitropyridin-2-one
CID 65007878
1-(2-hydroxyethyl)-7-nitro-4,5-dihydro-3H-1-benzazepin-2-one
CID 43509796
1-[3-(2-hydroxyethylamino)propyl]-6-nitro-3,4-dihydroquinolin-2-one
CID 57343560
6-nitro-1-[3-(propylamino)propyl]-3,4-dihydroquinolin-2-one
CID 61387942
1-[2-(ethylamino)ethyl]-7-nitro-4,5-dihydro-3H-1-benzazepin-2-one
CID 61388078
1-[(2-bromobenzene-5-id-1-yl)methyl]-6-nitro-3,4-dihydroquinolin-2-one;ethane;zinc;dicyanide
CID 170748671
methyl-[2-(6-nitro-2-oxo-3,4-dihydroquinolin-1-yl)ethyl]carbamic acid
CID 123878031
7-nitro-1-(2-oxobutyl)-4,5-dihydro-3H-1-benzazepin-2-one
CID 62039969
2-(5-nitro-2-oxo-3H-indol-1-yl)acetonitrile
CID 165104212
4-(7-nitro-2-oxo-4,5-dihydro-3H-1-benzazepin-1-yl)but-2-enoic acid
CID 76940760

Frequently Asked Questions

What is the IUPAC name of 1-[[1-(bromomethyl)cyclobutyl]methyl]-6-nitro-3,4-dihydroquinolin-2-one?
The IUPAC name of 1-[[1-(bromomethyl)cyclobutyl]methyl]-6-nitro-3,4-dihydroquinolin-2-one (CID 65007670) is 1-[[1-(bromomethyl)cyclobutyl]methyl]-6-nitro-3,4-dihydroquinolin-2-one.
What is the SMILES notation for 1-[[1-(bromomethyl)cyclobutyl]methyl]-6-nitro-3,4-dihydroquinolin-2-one?
The canonical SMILES for 1-[[1-(bromomethyl)cyclobutyl]methyl]-6-nitro-3,4-dihydroquinolin-2-one is O=C1CCc2cc([N+](=O)[O-])ccc2N1CC1(CBr)CCC1.
What is the InChIKey of 1-[[1-(bromomethyl)cyclobutyl]methyl]-6-nitro-3,4-dihydroquinolin-2-one?
The InChIKey is LMQJGLWPPNAERH-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H17BrN2O3/c16-9-15(6-1-7-15)10-17-13-4-3-12(18(20)21)8-11(13)2-5-14(17)19/h3-4,8H,1-2,5-7,9-10H2.
What are the key properties of 1-[[1-(bromomethyl)cyclobutyl]methyl]-6-nitro-3,4-dihydroquinolin-2-one?
1-[[1-(bromomethyl)cyclobutyl]methyl]-6-nitro-3,4-dihydroquinolin-2-one has a molecular weight of 353.22 g/mol, XLogP of 3.44, 4 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[[1-(bromomethyl)cyclobutyl]methyl]-6-nitro-3,4-dihydroquinolin-2-one is sourced from PubChem (CID 65007670), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).