4-(2-azidobutan-2-yl)-6-chloro-2H-2,7-naphthyridin-1-one

C12H12ClN5O — CID 175520197

IUPAC4-(2-azidobutan-2-yl)-6-chloro-2H-2,7-naphthyridin-1-one
SMILESCCC(C)(N=[N+]=[N-])c1c[nH]c(=O)c2cnc(Cl)cc12
InChIInChI=1S/C12H12ClN5O/c1-3-12(2,17-18-14)9-6-16-11(19)8-5-15-10(13)4-7(8)9/h4-6H,3H2,1-2H3,(H,16,19)
InChIKeyXIFNNJUWZVGZTM-UHFFFAOYSA-N
MW277.72 g/mol
LogP3.51
Rot. Bonds3

About 4-(2-azidobutan-2-yl)-6-chloro-2H-2,7-naphthyridin-1-one

4-(2-azidobutan-2-yl)-6-chloro-2H-2,7-naphthyridin-1-one (PubChem CID 175520197) has the molecular formula C12H12ClN5O and a molecular weight of 277.72 g/mol. Its IUPAC name is 4-(2-azidobutan-2-yl)-6-chloro-2H-2,7-naphthyridin-1-one.

Molecular Properties

Compound Name4-(2-azidobutan-2-yl)-6-chloro-2H-2,7-naphthyridin-1-one
PubChem CID175520197
Molecular FormulaC12H12ClN5O
Molecular Weight277.72 g/mol
Exact Mass277.07
IUPAC Name4-(2-azidobutan-2-yl)-6-chloro-2H-2,7-naphthyridin-1-one
SMILESCCC(C)(N=[N+]=[N-])c1c[nH]c(=O)c2cnc(Cl)cc12
InChIInChI=1S/C12H12ClN5O/c1-3-12(2,17-18-14)9-6-16-11(19)8-5-15-10(13)4-7(8)9/h4-6H,3H2,1-2H3,(H,16,19)
InChIKeyXIFNNJUWZVGZTM-UHFFFAOYSA-N
XLogP3.51
TPSA94.51 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500277.72
LogP ≤ 53.51
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'azo_A(324)', 'substructure': 'N/A'}, {'alert_name': '2-halo_pyridine', 'substructure': 'N/A'}, {'alert_name': 'Azido_group', 'substructure': 'N/A'}, {'alert_name': 'diazo_group', 'substructure': 'N/A'}, {'alert_name': 'quaternary_nitrogen_3', 'substructure': 'N/A'}

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Related Compounds

4-(2-azido-1-methoxypropan-2-yl)-6-chloro-2H-2,7-naphthyridin-1-one
CID 166653554
4-[(2R)-2-azidobutan-2-yl]-6-chloro-1-(1-methylcyclopropyl)oxy-2,7-naphthyridine;4-[(2S)-2-azidobutan-2-yl]-6-chloro-1-(1-methylcyclopropyl)oxy-2,7-naphthyridine
CID 167612397
4-[(2S)-2-azidobutan-2-yl]-6-chloro-1-[(2S)-4-methylpentan-2-yl]oxy-2,7-naphthyridine
CID 175588985
[3-[[4-(2-azidobutan-2-yl)-6-chloro-2,7-naphthyridin-1-yl]oxy]azetidin-1-yl]-cyclopropylmethanone
CID 167211971
[(4R)-4-[[4-[(2R)-2-azidobutan-2-yl]-6-chloro-2,7-naphthyridin-1-yl]oxy]-2-methylpentan-2-yl]-imino-methyl-oxo-λ6-sulfane
CID 166483556
4-[(2R)-2-azidobutan-2-yl]-6-chloro-1-[(2R,4R)-4-methylsulfonylpentan-2-yl]oxy-2,7-naphthyridine
CID 166483440
[(2R,4R)-4-[[4-[(2R)-2-azidobutan-2-yl]-6-chloro-2,7-naphthyridin-1-yl]oxy]pentan-2-yl]-imino-methyl-oxo-λ6-sulfane
CID 166484081
4-[(2S)-2-azido-1-methoxypropan-2-yl]-6-chloro-1-methyl-2,7-naphthyridine
CID 165380906
4,6-dichloro-2H-2,7-naphthyridin-1-one
CID 134830487
4-[(2R)-2-azidobutan-2-yl]-6-chloro-1-(4-cyclopropylsulfanylbutan-2-yloxy)-2,7-naphthyridine
CID 166483387
4-(2-azido-1-methoxypropan-2-yl)-6-chloro-1-(3-ethylsulfonylcyclobutyl)oxy-2,7-naphthyridine
CID 175588992
4-(2-azidopropan-2-yl)-6-chloro-1-methylsulfanyl-2,7-naphthyridine
CID 169086425

Frequently Asked Questions

What is the IUPAC name of 4-(2-azidobutan-2-yl)-6-chloro-2H-2,7-naphthyridin-1-one?
The IUPAC name of 4-(2-azidobutan-2-yl)-6-chloro-2H-2,7-naphthyridin-1-one (CID 175520197) is 4-(2-azidobutan-2-yl)-6-chloro-2H-2,7-naphthyridin-1-one.
What is the SMILES notation for 4-(2-azidobutan-2-yl)-6-chloro-2H-2,7-naphthyridin-1-one?
The canonical SMILES for 4-(2-azidobutan-2-yl)-6-chloro-2H-2,7-naphthyridin-1-one is CCC(C)(N=[N+]=[N-])c1c[nH]c(=O)c2cnc(Cl)cc12.
What is the InChIKey of 4-(2-azidobutan-2-yl)-6-chloro-2H-2,7-naphthyridin-1-one?
The InChIKey is XIFNNJUWZVGZTM-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H12ClN5O/c1-3-12(2,17-18-14)9-6-16-11(19)8-5-15-10(13)4-7(8)9/h4-6H,3H2,1-2H3,(H,16,19).
What are the key properties of 4-(2-azidobutan-2-yl)-6-chloro-2H-2,7-naphthyridin-1-one?
4-(2-azidobutan-2-yl)-6-chloro-2H-2,7-naphthyridin-1-one has a molecular weight of 277.72 g/mol, XLogP of 3.51, 3 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(2-azidobutan-2-yl)-6-chloro-2H-2,7-naphthyridin-1-one is sourced from PubChem (CID 175520197), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).