methyl (Z)-2-amino-3-(2-chloro-4,5-dimethylphenyl)prop-2-enoate

C12H14ClNO2 — CID 142427935

IUPACmethyl (Z)-2-amino-3-(2-chloro-4,5-dimethylphenyl)prop-2-enoate
SMILESCOC(=O)/C(N)=C/c1cc(C)c(C)cc1Cl
InChIInChI=1S/C12H14ClNO2/c1-7-4-9(10(13)5-8(7)2)6-11(14)12(15)16-3/h4-6H,14H2,1-3H3/b11-6-
InChIKeyDZRMTISPSPJMTR-WDZFZDKYSA-N
MW239.70 g/mol
LogP2.43
Rot. Bonds2

About methyl (Z)-2-amino-3-(2-chloro-4,5-dimethylphenyl)prop-2-enoate

methyl (Z)-2-amino-3-(2-chloro-4,5-dimethylphenyl)prop-2-enoate (PubChem CID 142427935) has the molecular formula C12H14ClNO2 and a molecular weight of 239.70 g/mol. Its IUPAC name is methyl (Z)-2-amino-3-(2-chloro-4,5-dimethylphenyl)prop-2-enoate.

Molecular Properties

Compound Namemethyl (Z)-2-amino-3-(2-chloro-4,5-dimethylphenyl)prop-2-enoate
PubChem CID142427935
Molecular FormulaC12H14ClNO2
Molecular Weight239.70 g/mol
Exact Mass239.07
IUPAC Namemethyl (Z)-2-amino-3-(2-chloro-4,5-dimethylphenyl)prop-2-enoate
SMILESCOC(=O)/C(N)=C/c1cc(C)c(C)cc1Cl
InChIInChI=1S/C12H14ClNO2/c1-7-4-9(10(13)5-8(7)2)6-11(14)12(15)16-3/h4-6H,14H2,1-3H3/b11-6-
InChIKeyDZRMTISPSPJMTR-WDZFZDKYSA-N
XLogP2.43
TPSA52.32 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500239.70
LogP ≤ 52.43
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of methyl (Z)-2-amino-3-(2-chloro-4,5-dimethylphenyl)prop-2-enoate?
The IUPAC name of methyl (Z)-2-amino-3-(2-chloro-4,5-dimethylphenyl)prop-2-enoate (CID 142427935) is methyl (Z)-2-amino-3-(2-chloro-4,5-dimethylphenyl)prop-2-enoate.
What is the SMILES notation for methyl (Z)-2-amino-3-(2-chloro-4,5-dimethylphenyl)prop-2-enoate?
The canonical SMILES for methyl (Z)-2-amino-3-(2-chloro-4,5-dimethylphenyl)prop-2-enoate is COC(=O)/C(N)=C/c1cc(C)c(C)cc1Cl.
What is the InChIKey of methyl (Z)-2-amino-3-(2-chloro-4,5-dimethylphenyl)prop-2-enoate?
The InChIKey is DZRMTISPSPJMTR-WDZFZDKYSA-N. The full InChI is InChI=1S/C12H14ClNO2/c1-7-4-9(10(13)5-8(7)2)6-11(14)12(15)16-3/h4-6H,14H2,1-3H3/b11-6-.
What are the key properties of methyl (Z)-2-amino-3-(2-chloro-4,5-dimethylphenyl)prop-2-enoate?
methyl (Z)-2-amino-3-(2-chloro-4,5-dimethylphenyl)prop-2-enoate has a molecular weight of 239.70 g/mol, XLogP of 2.43, 2 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for methyl (Z)-2-amino-3-(2-chloro-4,5-dimethylphenyl)prop-2-enoate is sourced from PubChem (CID 142427935), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).