methyl 3-(2-amino-4-chlorophenyl)prop-2-enoate

C10H10ClNO2 — CID 54391756

IUPACmethyl 3-(2-amino-4-chlorophenyl)prop-2-enoate
SMILESCOC(=O)C=Cc1ccc(Cl)cc1N
InChIInChI=1S/C10H10ClNO2/c1-14-10(13)5-3-7-2-4-8(11)6-9(7)12/h2-6H,12H2,1H3
InChIKeyVHCSJCFEYXNKHF-UHFFFAOYSA-N
MW211.65 g/mol
LogP2.11
Rot. Bonds2

About methyl 3-(2-amino-4-chlorophenyl)prop-2-enoate

methyl 3-(2-amino-4-chlorophenyl)prop-2-enoate (PubChem CID 54391756) has the molecular formula C10H10ClNO2 and a molecular weight of 211.65 g/mol. Its IUPAC name is methyl 3-(2-amino-4-chlorophenyl)prop-2-enoate.

Molecular Properties

Compound Namemethyl 3-(2-amino-4-chlorophenyl)prop-2-enoate
PubChem CID54391756
Molecular FormulaC10H10ClNO2
Molecular Weight211.65 g/mol
Exact Mass211.04
IUPAC Namemethyl 3-(2-amino-4-chlorophenyl)prop-2-enoate
SMILESCOC(=O)C=Cc1ccc(Cl)cc1N
InChIInChI=1S/C10H10ClNO2/c1-14-10(13)5-3-7-2-4-8(11)6-9(7)12/h2-6H,12H2,1H3
InChIKeyVHCSJCFEYXNKHF-UHFFFAOYSA-N
XLogP2.11
TPSA52.32 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500211.65
LogP ≤ 52.11
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

methyl 3-(4-chloro-2-formylphenyl)prop-2-enoate
CID 75631786
3-amino-4-(3-methoxy-3-oxoprop-1-enyl)benzoic acid
CID 169479298
methyl 3-(2-bromo-5-chlorophenyl)prop-2-enoate
CID 169479768
2-bromo-4-chlorobenzaldehyde;methyl (E)-3-(2-bromo-4-chlorophenyl)prop-2-enoate
CID 158910064
methyl (E)-3-(2-aminophenyl)prop-2-enoate
CID 11240788
ethane;methyl (E)-3-(2-aminophenyl)prop-2-enoate
CID 91121602
methyl (E)-3-[4-amino-2-[(E)-3-methoxy-3-oxoprop-1-enyl]phenyl]prop-2-enoate
CID 20667123
methyl 3-(5-chloro-1H-indol-3-yl)prop-2-enoate
CID 66662365
methyl (E)-3-(2,5-difluorophenyl)prop-2-enoate
CID 53338930
methyl (E)-3-(2,3,4-trifluorophenyl)prop-2-enoate
CID 131886234
methyl (E)-3-(2-amino-5-bromophenyl)prop-2-enoate
CID 12534991
methyl (E)-3-[2-(benzenesulfonamido)-4-chlorophenyl]prop-2-enoate
CID 11371593

Frequently Asked Questions

What is the IUPAC name of methyl 3-(2-amino-4-chlorophenyl)prop-2-enoate?
The IUPAC name of methyl 3-(2-amino-4-chlorophenyl)prop-2-enoate (CID 54391756) is methyl 3-(2-amino-4-chlorophenyl)prop-2-enoate.
What is the SMILES notation for methyl 3-(2-amino-4-chlorophenyl)prop-2-enoate?
The canonical SMILES for methyl 3-(2-amino-4-chlorophenyl)prop-2-enoate is COC(=O)C=Cc1ccc(Cl)cc1N.
What is the InChIKey of methyl 3-(2-amino-4-chlorophenyl)prop-2-enoate?
The InChIKey is VHCSJCFEYXNKHF-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H10ClNO2/c1-14-10(13)5-3-7-2-4-8(11)6-9(7)12/h2-6H,12H2,1H3.
What are the key properties of methyl 3-(2-amino-4-chlorophenyl)prop-2-enoate?
methyl 3-(2-amino-4-chlorophenyl)prop-2-enoate has a molecular weight of 211.65 g/mol, XLogP of 2.11, 2 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 3-(2-amino-4-chlorophenyl)prop-2-enoate is sourced from PubChem (CID 54391756), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).