ethyl (Z)-2-azido-3-(3-chloro-4-methoxyphenyl)prop-2-enoate

C12H12ClN3O3 — CID 130420505

IUPACethyl (Z)-2-azido-3-(3-chloro-4-methoxyphenyl)prop-2-enoate
SMILESCCOC(=O)/C(=C/c1ccc(OC)c(Cl)c1)N=[N+]=[N-]
InChIInChI=1S/C12H12ClN3O3/c1-3-19-12(17)10(15-16-14)7-8-4-5-11(18-2)9(13)6-8/h4-7H,3H2,1-2H3/b10-7-
InChIKeyANSHXKXWKCVLFO-YFHOEESVSA-N
MW281.70 g/mol
LogP3.56
Rot. Bonds5

About ethyl (Z)-2-azido-3-(3-chloro-4-methoxyphenyl)prop-2-enoate

ethyl (Z)-2-azido-3-(3-chloro-4-methoxyphenyl)prop-2-enoate (PubChem CID 130420505) has the molecular formula C12H12ClN3O3 and a molecular weight of 281.70 g/mol. Its IUPAC name is ethyl (Z)-2-azido-3-(3-chloro-4-methoxyphenyl)prop-2-enoate.

Molecular Properties

Compound Nameethyl (Z)-2-azido-3-(3-chloro-4-methoxyphenyl)prop-2-enoate
PubChem CID130420505
Molecular FormulaC12H12ClN3O3
Molecular Weight281.70 g/mol
Exact Mass281.06
IUPAC Nameethyl (Z)-2-azido-3-(3-chloro-4-methoxyphenyl)prop-2-enoate
SMILESCCOC(=O)/C(=C/c1ccc(OC)c(Cl)c1)N=[N+]=[N-]
InChIInChI=1S/C12H12ClN3O3/c1-3-19-12(17)10(15-16-14)7-8-4-5-11(18-2)9(13)6-8/h4-7H,3H2,1-2H3/b10-7-
InChIKeyANSHXKXWKCVLFO-YFHOEESVSA-N
XLogP3.56
TPSA84.29 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500281.70
LogP ≤ 53.56
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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 (Z)-2-azido-3-(4-methoxyphenyl)prop-2-enoate
CID 15445354
ethyl 2-azido-3-(4-methylphenyl)prop-2-enoate
CID 72739560
ethyl (Z)-2-azido-3-(3-fluoro-4-methylphenyl)prop-2-enoate
CID 86601266
4-[(Z)-2-azidoprop-1-enyl]-2-chloro-1-methoxybenzene
CID 140937046
(E)-2-azido-3-(4-methoxy-3-methylphenyl)prop-2-enoic acid
CID 90405180
ethyl 2-azido-3-(2-bromo-5-methoxyphenyl)prop-2-enoate
CID 141488790
methyl (Z)-2-azido-3-(4-chlorophenyl)prop-2-enoate
CID 13399245
ethyl 2-azido-3-[3-[3-(trifluoromethyl)phenoxy]phenyl]prop-2-enoate
CID 54459072
ethyl (Z)-2-azido-3-(4-bromofuran-2-yl)prop-2-enoate
CID 178180592
ethyl 2-azido-3-(5-fluorofuran-2-yl)prop-2-enoate
CID 59648601
ethyl (Z)-2-azido-3-(1-benzofuran-2-yl)prop-2-enoate
CID 11780154
(Z)-3-(3-chloro-4-methoxyphenyl)-2-methylprop-2-en-1-amine
CID 131431095

Frequently Asked Questions

What is the IUPAC name of ethyl (Z)-2-azido-3-(3-chloro-4-methoxyphenyl)prop-2-enoate?
The IUPAC name of ethyl (Z)-2-azido-3-(3-chloro-4-methoxyphenyl)prop-2-enoate (CID 130420505) is ethyl (Z)-2-azido-3-(3-chloro-4-methoxyphenyl)prop-2-enoate.
What is the SMILES notation for ethyl (Z)-2-azido-3-(3-chloro-4-methoxyphenyl)prop-2-enoate?
The canonical SMILES for ethyl (Z)-2-azido-3-(3-chloro-4-methoxyphenyl)prop-2-enoate is CCOC(=O)/C(=C/c1ccc(OC)c(Cl)c1)N=[N+]=[N-].
What is the InChIKey of ethyl (Z)-2-azido-3-(3-chloro-4-methoxyphenyl)prop-2-enoate?
The InChIKey is ANSHXKXWKCVLFO-YFHOEESVSA-N. The full InChI is InChI=1S/C12H12ClN3O3/c1-3-19-12(17)10(15-16-14)7-8-4-5-11(18-2)9(13)6-8/h4-7H,3H2,1-2H3/b10-7-.
What are the key properties of ethyl (Z)-2-azido-3-(3-chloro-4-methoxyphenyl)prop-2-enoate?
ethyl (Z)-2-azido-3-(3-chloro-4-methoxyphenyl)prop-2-enoate has a molecular weight of 281.70 g/mol, XLogP of 3.56, 5 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl (Z)-2-azido-3-(3-chloro-4-methoxyphenyl)prop-2-enoate is sourced from PubChem (CID 130420505), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).