(Z)-2-azido-3-(4-bromophenyl)-1-(4-methylphenyl)prop-2-en-1-one

C16H12BrN3O — CID 135073165

IUPAC(Z)-2-azido-3-(4-bromophenyl)-1-(4-methylphenyl)prop-2-en-1-one
SMILESCc1ccc(C(=O)/C(=C/c2ccc(Br)cc2)N=[N+]=[N-])cc1
InChIInChI=1S/C16H12BrN3O/c1-11-2-6-13(7-3-11)16(21)15(19-20-18)10-12-4-8-14(17)9-5-12/h2-10H,1H3/b15-10-
InChIKeyKFACPESFRNXMIE-GDNBJRDFSA-N
MW342.20 g/mol
LogP5.29
Rot. Bonds4

About (Z)-2-azido-3-(4-bromophenyl)-1-(4-methylphenyl)prop-2-en-1-one

(Z)-2-azido-3-(4-bromophenyl)-1-(4-methylphenyl)prop-2-en-1-one (PubChem CID 135073165) has the molecular formula C16H12BrN3O and a molecular weight of 342.20 g/mol. Its IUPAC name is (Z)-2-azido-3-(4-bromophenyl)-1-(4-methylphenyl)prop-2-en-1-one.

Molecular Properties

Compound Name(Z)-2-azido-3-(4-bromophenyl)-1-(4-methylphenyl)prop-2-en-1-one
PubChem CID135073165
Molecular FormulaC16H12BrN3O
Molecular Weight342.20 g/mol
Exact Mass341.02
IUPAC Name(Z)-2-azido-3-(4-bromophenyl)-1-(4-methylphenyl)prop-2-en-1-one
SMILESCc1ccc(C(=O)/C(=C/c2ccc(Br)cc2)N=[N+]=[N-])cc1
InChIInChI=1S/C16H12BrN3O/c1-11-2-6-13(7-3-11)16(21)15(19-20-18)10-12-4-8-14(17)9-5-12/h2-10H,1H3/b15-10-
InChIKeyKFACPESFRNXMIE-GDNBJRDFSA-N
XLogP5.29
TPSA65.83 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms21
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500342.20
LogP ≤ 55.29
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': 'Michael_acceptor_1', 'substructure': 'N/A'}, {'alert_name': 'quaternary_nitrogen_3', 'substructure': 'N/A'}

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Related Compounds

(Z)-2-azido-1-(4-bromophenyl)-3-(4-chlorophenyl)prop-2-en-1-one
CID 102102284
(Z)-3-azido-4-(4-methylphenyl)but-3-en-2-one
CID 101033473
ethyl 2-azido-3-(4-methylphenyl)prop-2-enoate
CID 72739560
(Z)-2-azido-3-(2-bromophenyl)-1-(4-chlorophenyl)prop-2-en-1-one
CID 135071485
(E)-1-(4-bromophenyl)-3-(4-chlorophenyl)-2-(4-methylphenyl)sulfanylprop-2-en-1-one
CID 24962921
(Z)-2-fluoro-1,3-bis(4-methylphenyl)prop-2-en-1-one
CID 102132917
3-(4-bromophenyl)-1-(4-methylphenyl)prop-2-en-1-one
CID 3733090
methyl (Z)-2-azido-3-(4-chlorophenyl)prop-2-enoate
CID 13399245
(Z)-2-azido-3-(4-bromophenyl)-3-chloroprop-2-enal
CID 10869899
ethyl (Z)-2-azido-3-(4-methoxyphenyl)prop-2-enoate
CID 15445354
N-[1-(4-bromophenyl)-3-hydrazinyl-3-oxoprop-1-en-2-yl]-4-methylbenzamide
CID 1365829
(Z)-2-(4-methylbenzoyl)-3-(4-methylphenyl)prop-2-enenitrile
CID 44725770

Frequently Asked Questions

What is the IUPAC name of (Z)-2-azido-3-(4-bromophenyl)-1-(4-methylphenyl)prop-2-en-1-one?
The IUPAC name of (Z)-2-azido-3-(4-bromophenyl)-1-(4-methylphenyl)prop-2-en-1-one (CID 135073165) is (Z)-2-azido-3-(4-bromophenyl)-1-(4-methylphenyl)prop-2-en-1-one.
What is the SMILES notation for (Z)-2-azido-3-(4-bromophenyl)-1-(4-methylphenyl)prop-2-en-1-one?
The canonical SMILES for (Z)-2-azido-3-(4-bromophenyl)-1-(4-methylphenyl)prop-2-en-1-one is Cc1ccc(C(=O)/C(=C/c2ccc(Br)cc2)N=[N+]=[N-])cc1.
What is the InChIKey of (Z)-2-azido-3-(4-bromophenyl)-1-(4-methylphenyl)prop-2-en-1-one?
The InChIKey is KFACPESFRNXMIE-GDNBJRDFSA-N. The full InChI is InChI=1S/C16H12BrN3O/c1-11-2-6-13(7-3-11)16(21)15(19-20-18)10-12-4-8-14(17)9-5-12/h2-10H,1H3/b15-10-.
What are the key properties of (Z)-2-azido-3-(4-bromophenyl)-1-(4-methylphenyl)prop-2-en-1-one?
(Z)-2-azido-3-(4-bromophenyl)-1-(4-methylphenyl)prop-2-en-1-one has a molecular weight of 342.20 g/mol, XLogP of 5.29, 4 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (Z)-2-azido-3-(4-bromophenyl)-1-(4-methylphenyl)prop-2-en-1-one is sourced from PubChem (CID 135073165), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).