3-chloro-1-(7,8-dihydro-5H-1,6-naphthyridin-6-yl)-2,2-dimethylpropan-1-one

C13H17ClN2O — CID 63680928

IUPAC3-chloro-1-(7,8-dihydro-5H-1,6-naphthyridin-6-yl)-2,2-dimethylpropan-1-one
SMILESCC(C)(CCl)C(=O)N1CCc2ncccc2C1
InChIInChI=1S/C13H17ClN2O/c1-13(2,9-14)12(17)16-7-5-11-10(8-16)4-3-6-15-11/h3-4,6H,5,7-9H2,1-2H3
InChIKeyKCMHQNIGJHWZHT-UHFFFAOYSA-N
MW252.74 g/mol
LogP2.23
Rot. Bonds2

About 3-chloro-1-(7,8-dihydro-5H-1,6-naphthyridin-6-yl)-2,2-dimethylpropan-1-one

3-chloro-1-(7,8-dihydro-5H-1,6-naphthyridin-6-yl)-2,2-dimethylpropan-1-one (PubChem CID 63680928) has the molecular formula C13H17ClN2O and a molecular weight of 252.74 g/mol. Its IUPAC name is 3-chloro-1-(7,8-dihydro-5H-1,6-naphthyridin-6-yl)-2,2-dimethylpropan-1-one.

Molecular Properties

Compound Name3-chloro-1-(7,8-dihydro-5H-1,6-naphthyridin-6-yl)-2,2-dimethylpropan-1-one
PubChem CID63680928
Molecular FormulaC13H17ClN2O
Molecular Weight252.74 g/mol
Exact Mass252.10
IUPAC Name3-chloro-1-(7,8-dihydro-5H-1,6-naphthyridin-6-yl)-2,2-dimethylpropan-1-one
SMILESCC(C)(CCl)C(=O)N1CCc2ncccc2C1
InChIInChI=1S/C13H17ClN2O/c1-13(2,9-14)12(17)16-7-5-11-10(8-16)4-3-6-15-11/h3-4,6H,5,7-9H2,1-2H3
InChIKeyKCMHQNIGJHWZHT-UHFFFAOYSA-N
XLogP2.23
TPSA33.20 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500252.74
LogP ≤ 52.23
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Related Compounds

1-(7,8-dihydro-5H-1,6-naphthyridin-6-yl)propan-1-one
CID 64591824
2-(tert-butylamino)-1-(7,8-dihydro-5H-1,6-naphthyridin-6-yl)ethanone
CID 79257456
1-(7,8-dihydro-5H-1,6-naphthyridin-6-yl)-2-methylpropan-1-one
CID 64591291
N,N-dimethyl-7,8-dihydro-5H-1,6-naphthyridine-6-carboxamide
CID 175128670
1-(7,8-dihydro-5H-1,6-naphthyridin-6-yl)-2-methoxyethanone
CID 64592092
1-(7,8-dihydro-5H-1,6-naphthyridin-6-yl)-3-hydroxy-3-methylhexan-1-one
CID 154873944
(2-chloro-3-pyridinyl)-(7,8-dihydro-5H-1,6-naphthyridin-6-yl)methanone
CID 61053366
3-amino-1-(7,8-dihydro-5H-1,6-naphthyridin-6-yl)-2-methylpropan-1-one
CID 62670516
1-(7,8-dihydro-5H-1,6-naphthyridin-6-yl)-4-(methylamino)butan-1-one
CID 60862591
(2S)-2-amino-1-(7,8-dihydro-5H-1,6-naphthyridin-6-yl)pentan-1-one
CID 93342682
2-(2-aminoethoxy)-1-(7,8-dihydro-5H-1,6-naphthyridin-6-yl)ethanone
CID 79472972
1-(7,8-dihydro-5H-1,6-naphthyridin-6-yl)-2-methyl-3-(methylamino)propan-1-one
CID 79195947

Frequently Asked Questions

What is the IUPAC name of 3-chloro-1-(7,8-dihydro-5H-1,6-naphthyridin-6-yl)-2,2-dimethylpropan-1-one?
The IUPAC name of 3-chloro-1-(7,8-dihydro-5H-1,6-naphthyridin-6-yl)-2,2-dimethylpropan-1-one (CID 63680928) is 3-chloro-1-(7,8-dihydro-5H-1,6-naphthyridin-6-yl)-2,2-dimethylpropan-1-one.
What is the SMILES notation for 3-chloro-1-(7,8-dihydro-5H-1,6-naphthyridin-6-yl)-2,2-dimethylpropan-1-one?
The canonical SMILES for 3-chloro-1-(7,8-dihydro-5H-1,6-naphthyridin-6-yl)-2,2-dimethylpropan-1-one is CC(C)(CCl)C(=O)N1CCc2ncccc2C1.
What is the InChIKey of 3-chloro-1-(7,8-dihydro-5H-1,6-naphthyridin-6-yl)-2,2-dimethylpropan-1-one?
The InChIKey is KCMHQNIGJHWZHT-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H17ClN2O/c1-13(2,9-14)12(17)16-7-5-11-10(8-16)4-3-6-15-11/h3-4,6H,5,7-9H2,1-2H3.
What are the key properties of 3-chloro-1-(7,8-dihydro-5H-1,6-naphthyridin-6-yl)-2,2-dimethylpropan-1-one?
3-chloro-1-(7,8-dihydro-5H-1,6-naphthyridin-6-yl)-2,2-dimethylpropan-1-one has a molecular weight of 252.74 g/mol, XLogP of 2.23, 2 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 3-chloro-1-(7,8-dihydro-5H-1,6-naphthyridin-6-yl)-2,2-dimethylpropan-1-one is sourced from PubChem (CID 63680928), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).