4-(8-bromo-6,7-dihydro-5H-1,8-naphthyridin-2-yl)butan-2-one

C12H15BrN2O — CID 91174910

IUPAC4-(8-bromo-6,7-dihydro-5H-1,8-naphthyridin-2-yl)butan-2-one
SMILESCC(=O)CCc1ccc2c(n1)N(Br)CCC2
InChIInChI=1S/C12H15BrN2O/c1-9(16)4-6-11-7-5-10-3-2-8-15(13)12(10)14-11/h5,7H,2-4,6,8H2,1H3
InChIKeyJZGZKNWDMPBWRQ-UHFFFAOYSA-N
MW283.17 g/mol
LogP2.67
Rot. Bonds3

About 4-(8-bromo-6,7-dihydro-5H-1,8-naphthyridin-2-yl)butan-2-one

4-(8-bromo-6,7-dihydro-5H-1,8-naphthyridin-2-yl)butan-2-one (PubChem CID 91174910) has the molecular formula C12H15BrN2O and a molecular weight of 283.17 g/mol. Its IUPAC name is 4-(8-bromo-6,7-dihydro-5H-1,8-naphthyridin-2-yl)butan-2-one.

Molecular Properties

Compound Name4-(8-bromo-6,7-dihydro-5H-1,8-naphthyridin-2-yl)butan-2-one
PubChem CID91174910
Molecular FormulaC12H15BrN2O
Molecular Weight283.17 g/mol
Exact Mass282.04
IUPAC Name4-(8-bromo-6,7-dihydro-5H-1,8-naphthyridin-2-yl)butan-2-one
SMILESCC(=O)CCc1ccc2c(n1)N(Br)CCC2
InChIInChI=1S/C12H15BrN2O/c1-9(16)4-6-11-7-5-10-3-2-8-15(13)12(10)14-11/h5,7H,2-4,6,8H2,1H3
InChIKeyJZGZKNWDMPBWRQ-UHFFFAOYSA-N
XLogP2.67
TPSA33.20 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500283.17
LogP ≤ 52.67
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'N-halo', 'substructure': 'N/A'}

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Related Compounds

1-bromo-5-(8-phosphanyl-6,7-dihydro-5H-1,8-naphthyridin-2-yl)pentan-2-one
CID 20824337
lithium 5-[8-[(2-methylpropan-2-yl)oxycarbonyl]-6,7-dihydro-5H-1,8-naphthyridin-2-yl]pentanoate
CID 168874390
5-[8-[(2-methylpropan-2-yl)oxycarbonyl]-6,7-dihydro-5H-1,8-naphthyridin-2-yl]pentanoate
CID 169021469
tert-butyl 7-(hydroxymethyl)-3,4-dihydro-2H-1,8-naphthyridine-1-carboxylate
CID 53397403
7-(2-methoxy-2-oxoethyl)-3,4-dihydro-2H-1,8-naphthyridine-1-carboxylic acid
CID 68509915
tert-butyl 7-hex-5-enyl-3,4-dihydro-2H-1,8-naphthyridine-1-carboxylate
CID 134394630
2-[8-[(2-methylpropan-2-yl)oxycarbonyl]-6,7-dihydro-5H-1,8-naphthyridin-2-yl]acetate
CID 22319471
1-[4-hydroxy-4-(2-oxopropyl)piperidin-1-yl]-4-(5,6,7,8-tetrahydroquinolin-2-yl)butan-1-one
CID 158081420
tert-butyl 2-(1-tert-butyl-2,3-dihydropyrrolo[2,3-b]pyridin-6-yl)acetate
CID 170260751
tert-butyl 7-(4-prop-2-enoxybutyl)-3,4-dihydro-2H-1,8-naphthyridine-1-carboxylate
CID 146551735
7-[5-[(3S)-3-(methylamino)pyrrolidin-1-yl]pentyl]-3,4-dihydro-2H-1,8-naphthyridine-1-carboxylic acid
CID 175201524
4-(5-bromo-2-pyridinyl)butan-2-one
CID 104799733

Frequently Asked Questions

What is the IUPAC name of 4-(8-bromo-6,7-dihydro-5H-1,8-naphthyridin-2-yl)butan-2-one?
The IUPAC name of 4-(8-bromo-6,7-dihydro-5H-1,8-naphthyridin-2-yl)butan-2-one (CID 91174910) is 4-(8-bromo-6,7-dihydro-5H-1,8-naphthyridin-2-yl)butan-2-one.
What is the SMILES notation for 4-(8-bromo-6,7-dihydro-5H-1,8-naphthyridin-2-yl)butan-2-one?
The canonical SMILES for 4-(8-bromo-6,7-dihydro-5H-1,8-naphthyridin-2-yl)butan-2-one is CC(=O)CCc1ccc2c(n1)N(Br)CCC2.
What is the InChIKey of 4-(8-bromo-6,7-dihydro-5H-1,8-naphthyridin-2-yl)butan-2-one?
The InChIKey is JZGZKNWDMPBWRQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H15BrN2O/c1-9(16)4-6-11-7-5-10-3-2-8-15(13)12(10)14-11/h5,7H,2-4,6,8H2,1H3.
What are the key properties of 4-(8-bromo-6,7-dihydro-5H-1,8-naphthyridin-2-yl)butan-2-one?
4-(8-bromo-6,7-dihydro-5H-1,8-naphthyridin-2-yl)butan-2-one has a molecular weight of 283.17 g/mol, XLogP of 2.67, 3 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(8-bromo-6,7-dihydro-5H-1,8-naphthyridin-2-yl)butan-2-one is sourced from PubChem (CID 91174910), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).