1-azido-3-(3-methylphenyl)propan-2-one

C10H11N3O — CID 58498099

IUPAC1-azido-3-(3-methylphenyl)propan-2-one
SMILESCc1cccc(CC(=O)CN=[N+]=[N-])c1
InChIInChI=1S/C10H11N3O/c1-8-3-2-4-9(5-8)6-10(14)7-12-13-11/h2-5H,6-7H2,1H3
InChIKeyMHQACBFDQGCPCR-UHFFFAOYSA-N
MW189.22 g/mol
LogP2.42
Rot. Bonds4

About 1-azido-3-(3-methylphenyl)propan-2-one

1-azido-3-(3-methylphenyl)propan-2-one (PubChem CID 58498099) has the molecular formula C10H11N3O and a molecular weight of 189.22 g/mol. Its IUPAC name is 1-azido-3-(3-methylphenyl)propan-2-one.

Molecular Properties

Compound Name1-azido-3-(3-methylphenyl)propan-2-one
PubChem CID58498099
Molecular FormulaC10H11N3O
Molecular Weight189.22 g/mol
Exact Mass189.09
IUPAC Name1-azido-3-(3-methylphenyl)propan-2-one
SMILESCc1cccc(CC(=O)CN=[N+]=[N-])c1
InChIInChI=1S/C10H11N3O/c1-8-3-2-4-9(5-8)6-10(14)7-12-13-11/h2-5H,6-7H2,1H3
InChIKeyMHQACBFDQGCPCR-UHFFFAOYSA-N
XLogP2.42
TPSA65.83 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500189.22
LogP ≤ 52.42
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-azido-3-phenylpropan-2-one
CID 14872260
1-(azidomethyl)-3-methylbenzene
CID 2736816
1-(3-methylphenyl)-3-phenylpropan-2-one
CID 14882321
1-(4-bromophenyl)-3-(3-methylphenyl)propan-2-one
CID 60798384
1-(3-methylphenyl)-3-(4-methylphenyl)sulfanylpropan-2-one
CID 66065763
azanium 2-(3-methylphenyl)acetate
CID 141323779
4-amino-1-(3-methylphenyl)pentan-2-one
CID 116555932
1-(3-methylphenyl)-3-(2,2,2-trifluoroethoxy)propan-2-one
CID 103213910
1-tert-butylsulfanyl-3-(3-methylphenyl)propan-2-one
CID 65133870
1-(3-azidopropylsulfonylmethyl)-3-methylbenzene
CID 62766412
4-(2-methylphenyl)-1-(3-methylphenyl)butan-2-one
CID 55067851
1-(3-methylphenyl)hept-5-yn-2-one
CID 104803120

Frequently Asked Questions

What is the IUPAC name of 1-azido-3-(3-methylphenyl)propan-2-one?
The IUPAC name of 1-azido-3-(3-methylphenyl)propan-2-one (CID 58498099) is 1-azido-3-(3-methylphenyl)propan-2-one.
What is the SMILES notation for 1-azido-3-(3-methylphenyl)propan-2-one?
The canonical SMILES for 1-azido-3-(3-methylphenyl)propan-2-one is Cc1cccc(CC(=O)CN=[N+]=[N-])c1.
What is the InChIKey of 1-azido-3-(3-methylphenyl)propan-2-one?
The InChIKey is MHQACBFDQGCPCR-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H11N3O/c1-8-3-2-4-9(5-8)6-10(14)7-12-13-11/h2-5H,6-7H2,1H3.
What are the key properties of 1-azido-3-(3-methylphenyl)propan-2-one?
1-azido-3-(3-methylphenyl)propan-2-one has a molecular weight of 189.22 g/mol, XLogP of 2.42, 4 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1-azido-3-(3-methylphenyl)propan-2-one is sourced from PubChem (CID 58498099), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).