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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Related Compounds

2-chloro-4,5-dimethylphenol;methyl carbamate
CID 23617210
methyl (Z)-2-amino-3-(3-bromo-2-chlorophenyl)prop-2-enoate
CID 145367768
methyl (Z)-2-amino-3-(2-amino-1-ethylpyrrol-3-yl)prop-2-enoate
CID 153402347
methyl (Z)-4-(4-chloro-2,5-dimethylphenyl)-4-hydroxy-2-oxobut-3-enoate
CID 82550903
(E)-3-(2-chloro-4,5-dimethoxyphenyl)-2-cyanoprop-2-enamide
CID 54784956
methyl 2-amino-3-(3-methoxyphenyl)prop-2-enoate
CID 141072187
[(2,4-dichloro-5-methylphenyl)methylideneamino]urea
CID 168532506
4-chloro-5-methoxy-2-methylbenzaldehyde
CID 84769512
(Z)-4-(3-chloro-4-hydroxy-5-methylphenyl)-3-methoxycarbonylbut-3-enoic acid
CID 68674188
methyl (E)-2-(4-chlorophenyl)-3-(2,4-dichlorophenyl)prop-2-enoate
CID 58952572
methyl (Z)-2-(4-chlorophenyl)-3-(2,4-dichlorophenyl)prop-2-enoate
CID 67271124
ethane;ethyl (Z)-2-amino-3-(2-methoxyphenyl)prop-2-enoate
CID 142093206

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).