3-azido-1-(4-chloro-3-methylphenyl)propan-1-one

C10H10ClN3O — CID 96000000

IUPAC3-azido-1-(4-chloro-3-methylphenyl)propan-1-one
SMILESCc1cc(C(=O)CCN=[N+]=[N-])ccc1Cl
InChIInChI=1S/C10H10ClN3O/c1-7-6-8(2-3-9(7)11)10(15)4-5-13-14-12/h2-3,6H,4-5H2,1H3
InChIKeyJHRNALMHSPBVHN-UHFFFAOYSA-N
MW223.66 g/mol
LogP3.53
Rot. Bonds4

About 3-azido-1-(4-chloro-3-methylphenyl)propan-1-one

3-azido-1-(4-chloro-3-methylphenyl)propan-1-one (PubChem CID 96000000) has the molecular formula C10H10ClN3O and a molecular weight of 223.66 g/mol. Its IUPAC name is 3-azido-1-(4-chloro-3-methylphenyl)propan-1-one.

Molecular Properties

Compound Name3-azido-1-(4-chloro-3-methylphenyl)propan-1-one
PubChem CID96000000
Molecular FormulaC10H10ClN3O
Molecular Weight223.66 g/mol
Exact Mass223.05
IUPAC Name3-azido-1-(4-chloro-3-methylphenyl)propan-1-one
SMILESCc1cc(C(=O)CCN=[N+]=[N-])ccc1Cl
InChIInChI=1S/C10H10ClN3O/c1-7-6-8(2-3-9(7)11)10(15)4-5-13-14-12/h2-3,6H,4-5H2,1H3
InChIKeyJHRNALMHSPBVHN-UHFFFAOYSA-N
XLogP3.53
TPSA65.83 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500223.66
LogP ≤ 53.53
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'azo_A(324)', '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

1-(4-chloro-3-methylphenyl)-4-methylpent-4-en-1-one
CID 115802948
4-(4-chloro-3-methylphenyl)-4-oxobutanenitrile
CID 93213479
1-(4-chloro-3-methylphenyl)pent-4-en-1-one
CID 114974964
2-(4-bromophenyl)-1-(4-chloro-3-methylphenyl)ethanone
CID 113397199
[4-(4-chloro-3-methylbenzoyl)phenyl]-(4-chloro-3-methylphenyl)methanone
CID 5143805
1-(4-chloro-3-methylphenyl)pent-3-yn-1-one
CID 114964954
1-(4-chloro-3-methylphenyl)ethanone;ethane
CID 143383173
1-(4-chloro-3-methylphenyl)-4-piperazin-1-ylbutan-1-one
CID 93213561
1-(4-chloro-3-methylphenyl)-2-(2-chloropyrimidin-4-yl)ethanone
CID 58377221
ethyl 4-(4-chloro-3-methylphenyl)-2,4-dioxobutanoate
CID 11254195
1-(4-chloro-3-methylphenyl)-2,2-dimethylpropan-1-one
CID 58252483
3-amino-1-(3-chloro-4-methylphenyl)propan-1-one
CID 107561222

Frequently Asked Questions

What is the IUPAC name of 3-azido-1-(4-chloro-3-methylphenyl)propan-1-one?
The IUPAC name of 3-azido-1-(4-chloro-3-methylphenyl)propan-1-one (CID 96000000) is 3-azido-1-(4-chloro-3-methylphenyl)propan-1-one.
What is the SMILES notation for 3-azido-1-(4-chloro-3-methylphenyl)propan-1-one?
The canonical SMILES for 3-azido-1-(4-chloro-3-methylphenyl)propan-1-one is Cc1cc(C(=O)CCN=[N+]=[N-])ccc1Cl.
What is the InChIKey of 3-azido-1-(4-chloro-3-methylphenyl)propan-1-one?
The InChIKey is JHRNALMHSPBVHN-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H10ClN3O/c1-7-6-8(2-3-9(7)11)10(15)4-5-13-14-12/h2-3,6H,4-5H2,1H3.
What are the key properties of 3-azido-1-(4-chloro-3-methylphenyl)propan-1-one?
3-azido-1-(4-chloro-3-methylphenyl)propan-1-one has a molecular weight of 223.66 g/mol, XLogP of 3.53, 4 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 3-azido-1-(4-chloro-3-methylphenyl)propan-1-one is sourced from PubChem (CID 96000000), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).