methyl (E)-3-(3-amino-5-chloro-4-hydroxyphenyl)prop-2-enoate

C10H10ClNO3 — CID 70539489

IUPACmethyl (E)-3-(3-amino-5-chloro-4-hydroxyphenyl)prop-2-enoate
SMILESCOC(=O)/C=C/c1cc(N)c(O)c(Cl)c1
InChIInChI=1S/C10H10ClNO3/c1-15-9(13)3-2-6-4-7(11)10(14)8(12)5-6/h2-5,14H,12H2,1H3/b3-2+
InChIKeyOAPDTQQCYGTGOQ-NSCUHMNNSA-N
MW227.65 g/mol
LogP1.81
Rot. Bonds2

About methyl (E)-3-(3-amino-5-chloro-4-hydroxyphenyl)prop-2-enoate

methyl (E)-3-(3-amino-5-chloro-4-hydroxyphenyl)prop-2-enoate (PubChem CID 70539489) has the molecular formula C10H10ClNO3 and a molecular weight of 227.65 g/mol. Its IUPAC name is methyl (E)-3-(3-amino-5-chloro-4-hydroxyphenyl)prop-2-enoate.

Molecular Properties

Compound Namemethyl (E)-3-(3-amino-5-chloro-4-hydroxyphenyl)prop-2-enoate
PubChem CID70539489
Molecular FormulaC10H10ClNO3
Molecular Weight227.65 g/mol
Exact Mass227.03
IUPAC Namemethyl (E)-3-(3-amino-5-chloro-4-hydroxyphenyl)prop-2-enoate
SMILESCOC(=O)/C=C/c1cc(N)c(O)c(Cl)c1
InChIInChI=1S/C10H10ClNO3/c1-15-9(13)3-2-6-4-7(11)10(14)8(12)5-6/h2-5,14H,12H2,1H3/b3-2+
InChIKeyOAPDTQQCYGTGOQ-NSCUHMNNSA-N
XLogP1.81
TPSA72.55 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500227.65
LogP ≤ 51.81
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

methyl 3-(3,4,5-trichlorophenyl)prop-2-enoate
CID 169478850
methyl (E)-3-[3,5-bis[(E)-3-methoxy-3-oxoprop-1-enyl]phenyl]prop-2-enoate
CID 11823692
methyl 3-(4-chloro-3,5-difluorophenyl)prop-2-enoate
CID 169478853
methyl (E)-3-[4-[(3,5-dichloro-2-hydroxyphenyl)methylamino]phenyl]prop-2-enoate
CID 127051723
methyl (E)-3-(7-chloro-1H-indol-5-yl)prop-2-enoate
CID 59831607
methyl 3-(4-amino-3-fluorophenyl)prop-2-enoate
CID 169478768
methyl 3-(5-chloro-3-formyl-2-hydroxyphenyl)prop-2-enoate
CID 169479153
methyl 3-(2-amino-4-chlorophenyl)prop-2-enoate
CID 54391756
ethyl (E)-3-(3,5-dichloro-4-methoxyphenyl)prop-2-enoate
CID 67390103
methyl 3-(5-amino-6-methoxy-3-pyridinyl)prop-2-enoate
CID 169478969
methyl (E)-3-[3,5-di(propan-2-yl)phenyl]prop-2-enoate
CID 58782830
methyl 3-(3-fluoro-5-formyl-4-hydroxyphenyl)prop-2-enoate
CID 169479167

Frequently Asked Questions

What is the IUPAC name of methyl (E)-3-(3-amino-5-chloro-4-hydroxyphenyl)prop-2-enoate?
The IUPAC name of methyl (E)-3-(3-amino-5-chloro-4-hydroxyphenyl)prop-2-enoate (CID 70539489) is methyl (E)-3-(3-amino-5-chloro-4-hydroxyphenyl)prop-2-enoate.
What is the SMILES notation for methyl (E)-3-(3-amino-5-chloro-4-hydroxyphenyl)prop-2-enoate?
The canonical SMILES for methyl (E)-3-(3-amino-5-chloro-4-hydroxyphenyl)prop-2-enoate is COC(=O)/C=C/c1cc(N)c(O)c(Cl)c1.
What is the InChIKey of methyl (E)-3-(3-amino-5-chloro-4-hydroxyphenyl)prop-2-enoate?
The InChIKey is OAPDTQQCYGTGOQ-NSCUHMNNSA-N. The full InChI is InChI=1S/C10H10ClNO3/c1-15-9(13)3-2-6-4-7(11)10(14)8(12)5-6/h2-5,14H,12H2,1H3/b3-2+.
What are the key properties of methyl (E)-3-(3-amino-5-chloro-4-hydroxyphenyl)prop-2-enoate?
methyl (E)-3-(3-amino-5-chloro-4-hydroxyphenyl)prop-2-enoate has a molecular weight of 227.65 g/mol, XLogP of 1.81, 2 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for methyl (E)-3-(3-amino-5-chloro-4-hydroxyphenyl)prop-2-enoate is sourced from PubChem (CID 70539489), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).