(Z)-3-azido-4-(4-methylphenyl)but-3-en-2-one

C11H11N3O — CID 101033473

IUPAC(Z)-3-azido-4-(4-methylphenyl)but-3-en-2-one
SMILESCC(=O)/C(=C/c1ccc(C)cc1)N=[N+]=[N-]
InChIInChI=1S/C11H11N3O/c1-8-3-5-10(6-4-8)7-11(9(2)15)13-14-12/h3-7H,1-2H3/b11-7-
InChIKeyFPSUNUWFUCVWLJ-XFFZJAGNSA-N
MW201.23 g/mol
LogP3.24
Rot. Bonds3

About (Z)-3-azido-4-(4-methylphenyl)but-3-en-2-one

(Z)-3-azido-4-(4-methylphenyl)but-3-en-2-one (PubChem CID 101033473) has the molecular formula C11H11N3O and a molecular weight of 201.23 g/mol. Its IUPAC name is (Z)-3-azido-4-(4-methylphenyl)but-3-en-2-one.

Molecular Properties

Compound Name(Z)-3-azido-4-(4-methylphenyl)but-3-en-2-one
PubChem CID101033473
Molecular FormulaC11H11N3O
Molecular Weight201.23 g/mol
Exact Mass201.09
IUPAC Name(Z)-3-azido-4-(4-methylphenyl)but-3-en-2-one
SMILESCC(=O)/C(=C/c1ccc(C)cc1)N=[N+]=[N-]
InChIInChI=1S/C11H11N3O/c1-8-3-5-10(6-4-8)7-11(9(2)15)13-14-12/h3-7H,1-2H3/b11-7-
InChIKeyFPSUNUWFUCVWLJ-XFFZJAGNSA-N
XLogP3.24
TPSA65.83 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500201.23
LogP ≤ 53.24
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

ethyl 2-azido-3-(4-methylphenyl)prop-2-enoate
CID 72739560
(Z)-2-azido-3-(4-bromophenyl)-1-(4-methylphenyl)prop-2-en-1-one
CID 135073165
methyl (Z)-2-azido-3-(4-chlorophenyl)prop-2-enoate
CID 13399245
(Z)-3-azido-4-(2,4,5-trifluorophenyl)but-3-en-2-one
CID 170225134
ethyl (Z)-2-azido-3-(4-methoxyphenyl)prop-2-enoate
CID 15445354
methyl 2-azido-3-(4-methylsulfanylphenyl)prop-2-enoate
CID 54530667
(E)-2-azido-3-(4-methoxy-3-methylphenyl)prop-2-enoic acid
CID 90405180
(Z)-3-(bromomethyl)-4-(4-methylphenyl)but-3-en-2-one
CID 10923040
(Z)-2-azido-1-(4-bromophenyl)-3-(4-chlorophenyl)prop-2-en-1-one
CID 102102284
ethyl (Z)-2-azido-3-(3-fluoro-4-methylphenyl)prop-2-enoate
CID 86601266
(Z)-2-[(2-azidophenyl)methylideneamino]-N-methyl-3-(4-methylphenyl)prop-2-enamide
CID 177452407
methyl (E)-2-azido-3-[4-[(2-methylpropan-2-yl)oxycarbonylamino]phenyl]prop-2-enoate
CID 86591895

Frequently Asked Questions

What is the IUPAC name of (Z)-3-azido-4-(4-methylphenyl)but-3-en-2-one?
The IUPAC name of (Z)-3-azido-4-(4-methylphenyl)but-3-en-2-one (CID 101033473) is (Z)-3-azido-4-(4-methylphenyl)but-3-en-2-one.
What is the SMILES notation for (Z)-3-azido-4-(4-methylphenyl)but-3-en-2-one?
The canonical SMILES for (Z)-3-azido-4-(4-methylphenyl)but-3-en-2-one is CC(=O)/C(=C/c1ccc(C)cc1)N=[N+]=[N-].
What is the InChIKey of (Z)-3-azido-4-(4-methylphenyl)but-3-en-2-one?
The InChIKey is FPSUNUWFUCVWLJ-XFFZJAGNSA-N. The full InChI is InChI=1S/C11H11N3O/c1-8-3-5-10(6-4-8)7-11(9(2)15)13-14-12/h3-7H,1-2H3/b11-7-.
What are the key properties of (Z)-3-azido-4-(4-methylphenyl)but-3-en-2-one?
(Z)-3-azido-4-(4-methylphenyl)but-3-en-2-one has a molecular weight of 201.23 g/mol, XLogP of 3.24, 3 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (Z)-3-azido-4-(4-methylphenyl)but-3-en-2-one is sourced from PubChem (CID 101033473), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).