methyl (2Z,4Z)-2-azido-4-chloro-5-phenylpenta-2,4-dienoate

C12H10ClN3O2 — CID 101450831

IUPACmethyl (2Z,4Z)-2-azido-4-chloro-5-phenylpenta-2,4-dienoate
SMILESCOC(=O)/C(=C/C(Cl)=C/c1ccccc1)N=[N+]=[N-]
InChIInChI=1S/C12H10ClN3O2/c1-18-12(17)11(15-16-14)8-10(13)7-9-5-3-2-4-6-9/h2-8H,1H3/b10-7-,11-8-
InChIKeyILNGJEHUGCDHSC-DEFDFUCDSA-N
MW263.68 g/mol
LogP3.63
Rot. Bonds4

About methyl (2Z,4Z)-2-azido-4-chloro-5-phenylpenta-2,4-dienoate

methyl (2Z,4Z)-2-azido-4-chloro-5-phenylpenta-2,4-dienoate (PubChem CID 101450831) has the molecular formula C12H10ClN3O2 and a molecular weight of 263.68 g/mol. Its IUPAC name is methyl (2Z,4Z)-2-azido-4-chloro-5-phenylpenta-2,4-dienoate.

Molecular Properties

Compound Namemethyl (2Z,4Z)-2-azido-4-chloro-5-phenylpenta-2,4-dienoate
PubChem CID101450831
Molecular FormulaC12H10ClN3O2
Molecular Weight263.68 g/mol
Exact Mass263.05
IUPAC Namemethyl (2Z,4Z)-2-azido-4-chloro-5-phenylpenta-2,4-dienoate
SMILESCOC(=O)/C(=C/C(Cl)=C/c1ccccc1)N=[N+]=[N-]
InChIInChI=1S/C12H10ClN3O2/c1-18-12(17)11(15-16-14)8-10(13)7-9-5-3-2-4-6-9/h2-8H,1H3/b10-7-,11-8-
InChIKeyILNGJEHUGCDHSC-DEFDFUCDSA-N
XLogP3.63
TPSA75.06 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500263.68
LogP ≤ 53.63
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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': 'polyene', 'substructure': 'N/A'}

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Related Compounds

methyl (2E,4E)-2-azido-5-phenylpenta-2,4-dienoate
CID 6376749
methyl (Z)-2-azido-3-(4-chlorophenyl)prop-2-enoate
CID 13399245
methyl (Z)-2-azido-3-(2-chlorophenyl)prop-2-enoate
CID 71567268
methyl 2-azido-3-(4-methylsulfanylphenyl)prop-2-enoate
CID 54530667
methyl (Z)-2-azido-3-(2-propan-2-ylphenyl)prop-2-enoate
CID 155259038
methyl (E)-2-azido-3-(2-chloro-4-phenoxyphenyl)prop-2-enoate
CID 135358693
methyl 2-azido-3-(2-ethoxyphenyl)prop-2-enoate
CID 86587267
methyl (E)-2-azido-3-(3,4-dichloro-2-phenoxyphenyl)prop-2-enoate
CID 135358812
methyl (E)-2-azido-3-[4-[(2-methylpropan-2-yl)oxycarbonylamino]phenyl]prop-2-enoate
CID 86591895
1,3-diazido-4-phenylbut-3-en-2-one
CID 139762508
methyl (Z)-2-azido-3-[1-(2,2-dimethylpropanoyl)pyrrol-2-yl]prop-2-enoate
CID 102087708
methyl 2-azido-3-(2,4-dichloro-5-fluorophenyl)prop-2-enoate
CID 162386444

Frequently Asked Questions

What is the IUPAC name of methyl (2Z,4Z)-2-azido-4-chloro-5-phenylpenta-2,4-dienoate?
The IUPAC name of methyl (2Z,4Z)-2-azido-4-chloro-5-phenylpenta-2,4-dienoate (CID 101450831) is methyl (2Z,4Z)-2-azido-4-chloro-5-phenylpenta-2,4-dienoate.
What is the SMILES notation for methyl (2Z,4Z)-2-azido-4-chloro-5-phenylpenta-2,4-dienoate?
The canonical SMILES for methyl (2Z,4Z)-2-azido-4-chloro-5-phenylpenta-2,4-dienoate is COC(=O)/C(=C/C(Cl)=C/c1ccccc1)N=[N+]=[N-].
What is the InChIKey of methyl (2Z,4Z)-2-azido-4-chloro-5-phenylpenta-2,4-dienoate?
The InChIKey is ILNGJEHUGCDHSC-DEFDFUCDSA-N. The full InChI is InChI=1S/C12H10ClN3O2/c1-18-12(17)11(15-16-14)8-10(13)7-9-5-3-2-4-6-9/h2-8H,1H3/b10-7-,11-8-.
What are the key properties of methyl (2Z,4Z)-2-azido-4-chloro-5-phenylpenta-2,4-dienoate?
methyl (2Z,4Z)-2-azido-4-chloro-5-phenylpenta-2,4-dienoate has a molecular weight of 263.68 g/mol, XLogP of 3.63, 4 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for methyl (2Z,4Z)-2-azido-4-chloro-5-phenylpenta-2,4-dienoate is sourced from PubChem (CID 101450831), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).