3-(3-bromo-5-chloro-2-hydroxyphenyl)-2-cyanoprop-2-enoic acid

C10H5BrClNO3 — CID 22683222

IUPAC3-(3-bromo-5-chloro-2-hydroxyphenyl)-2-cyanoprop-2-enoic acid
SMILESN#CC(=Cc1cc(Cl)cc(Br)c1O)C(=O)O
InChIInChI=1S/C10H5BrClNO3/c11-8-3-7(12)2-5(9(8)14)1-6(4-13)10(15)16/h1-3,14H,(H,15,16)
InChIKeyVXURFRGRXONMNW-UHFFFAOYSA-N
MW302.51 g/mol
LogP2.80
Rot. Bonds2

About 3-(3-bromo-5-chloro-2-hydroxyphenyl)-2-cyanoprop-2-enoic acid

3-(3-bromo-5-chloro-2-hydroxyphenyl)-2-cyanoprop-2-enoic acid (PubChem CID 22683222) has the molecular formula C10H5BrClNO3 and a molecular weight of 302.51 g/mol. Its IUPAC name is 3-(3-bromo-5-chloro-2-hydroxyphenyl)-2-cyanoprop-2-enoic acid.

Molecular Properties

Compound Name3-(3-bromo-5-chloro-2-hydroxyphenyl)-2-cyanoprop-2-enoic acid
PubChem CID22683222
Molecular FormulaC10H5BrClNO3
Molecular Weight302.51 g/mol
Exact Mass300.91
IUPAC Name3-(3-bromo-5-chloro-2-hydroxyphenyl)-2-cyanoprop-2-enoic acid
SMILESN#CC(=Cc1cc(Cl)cc(Br)c1O)C(=O)O
InChIInChI=1S/C10H5BrClNO3/c11-8-3-7(12)2-5(9(8)14)1-6(4-13)10(15)16/h1-3,14H,(H,15,16)
InChIKeyVXURFRGRXONMNW-UHFFFAOYSA-N
XLogP2.80
TPSA81.32 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500302.51
LogP ≤ 52.80
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

(E)-2-cyano-3-(2,3,5-trichlorophenyl)prop-2-enoic acid
CID 67417367
(Z)-3-(3-bromo-5-chloro-2-hydroxyphenyl)-2-cyano-N-[(1S)-1-phenylethyl]prop-2-enamide
CID 126248876
(Z)-3-(3-bromo-5-chloro-2-hydroxyphenyl)-2-cyano-N-(3-phenylpropyl)prop-2-enamide
CID 126238297
3-(2-bromo-5-chlorophenyl)-2-cyanoprop-2-enamide
CID 71991679
3-(2-bromo-5-methoxyphenyl)-2-cyanoprop-2-enoic acid
CID 131855604
(E)-2-cyano-3-(2,4-dihydroxyphenyl)prop-2-enoic acid
CID 131498816
2-[(3-bromo-5-chloro-2-hydroxyphenyl)methylideneamino]acetic acid
CID 136811178
(E)-2-cyano-3-(2,3,4,6-tetrabromophenyl)prop-2-enoic acid
CID 87391466
2-cyano-3-(2,3,4-trichlorophenyl)prop-2-enoic acid
CID 78054740
(E)-2-cyano-3-(2,5-difluorophenyl)prop-2-enoic acid
CID 43312521
2-bromo-4-chloro-6-methanehydrazonoylphenol
CID 136503874
(E)-N-(4-chlorophenyl)-2-cyano-3-(3,5-dichloro-2-hydroxyphenyl)prop-2-enamide
CID 1494373

Frequently Asked Questions

What is the IUPAC name of 3-(3-bromo-5-chloro-2-hydroxyphenyl)-2-cyanoprop-2-enoic acid?
The IUPAC name of 3-(3-bromo-5-chloro-2-hydroxyphenyl)-2-cyanoprop-2-enoic acid (CID 22683222) is 3-(3-bromo-5-chloro-2-hydroxyphenyl)-2-cyanoprop-2-enoic acid.
What is the SMILES notation for 3-(3-bromo-5-chloro-2-hydroxyphenyl)-2-cyanoprop-2-enoic acid?
The canonical SMILES for 3-(3-bromo-5-chloro-2-hydroxyphenyl)-2-cyanoprop-2-enoic acid is N#CC(=Cc1cc(Cl)cc(Br)c1O)C(=O)O.
What is the InChIKey of 3-(3-bromo-5-chloro-2-hydroxyphenyl)-2-cyanoprop-2-enoic acid?
The InChIKey is VXURFRGRXONMNW-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H5BrClNO3/c11-8-3-7(12)2-5(9(8)14)1-6(4-13)10(15)16/h1-3,14H,(H,15,16).
What are the key properties of 3-(3-bromo-5-chloro-2-hydroxyphenyl)-2-cyanoprop-2-enoic acid?
3-(3-bromo-5-chloro-2-hydroxyphenyl)-2-cyanoprop-2-enoic acid has a molecular weight of 302.51 g/mol, XLogP of 2.80, 2 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(3-bromo-5-chloro-2-hydroxyphenyl)-2-cyanoprop-2-enoic acid is sourced from PubChem (CID 22683222), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).