3-(3-chloro-4-hydroxy-5-methylphenyl)prop-2-enal

C10H9ClO2 — CID 169458992

IUPAC3-(3-chloro-4-hydroxy-5-methylphenyl)prop-2-enal
SMILESCc1cc(C=CC=O)cc(Cl)c1O
InChIInChI=1S/C10H9ClO2/c1-7-5-8(3-2-4-12)6-9(11)10(7)13/h2-6,13H,1H3
InChIKeyWFAXJTGBRDVFLW-UHFFFAOYSA-N
MW196.63 g/mol
LogP2.57
Rot. Bonds2

About 3-(3-chloro-4-hydroxy-5-methylphenyl)prop-2-enal

3-(3-chloro-4-hydroxy-5-methylphenyl)prop-2-enal (PubChem CID 169458992) has the molecular formula C10H9ClO2 and a molecular weight of 196.63 g/mol. Its IUPAC name is 3-(3-chloro-4-hydroxy-5-methylphenyl)prop-2-enal.

Molecular Properties

Compound Name3-(3-chloro-4-hydroxy-5-methylphenyl)prop-2-enal
PubChem CID169458992
Molecular FormulaC10H9ClO2
Molecular Weight196.63 g/mol
Exact Mass196.03
IUPAC Name3-(3-chloro-4-hydroxy-5-methylphenyl)prop-2-enal
SMILESCc1cc(C=CC=O)cc(Cl)c1O
InChIInChI=1S/C10H9ClO2/c1-7-5-8(3-2-4-12)6-9(11)10(7)13/h2-6,13H,1H3
InChIKeyWFAXJTGBRDVFLW-UHFFFAOYSA-N
XLogP2.57
TPSA37.30 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500196.63
LogP ≤ 52.57
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Related Compounds

3-(4-chloro-3,5-dimethylphenyl)prop-2-enal
CID 169458935
4-(3-bromoprop-1-enyl)-2-chloro-6-methylphenol
CID 169475382
2-chloro-6-methyl-4-[4-(methylamino)but-1-enyl]phenol
CID 170495653
N-[4-(3-chloro-4-hydroxy-5-methylphenyl)but-3-enyl]acetamide
CID 170488562
4-(3-chloro-4-hydroxy-5-methylphenyl)but-3-enenitrile
CID 170799572
3-(3,5-dichloro-2-hydroxyphenyl)prop-2-enal
CID 75293985
S-[3-(3-chloro-4-hydroxy-5-methylphenyl)prop-2-enyl] ethanethioate
CID 169457097
4-[(E)-2-(3,4-dichlorophenyl)ethenyl]-2,6-dimethylphenol
CID 71463708
4-[2-(4-hydroxy-3,5-dimethylphenyl)ethenyl]-2,6-dimethylphenol
CID 54449458
(E)-3-(3,5-dimethylphenyl)prop-2-enal
CID 21498051
3-(3,5-dihydroxyphenyl)prop-2-enal
CID 54245519
3-(2,6-dichloro-4-pyridinyl)prop-2-enal
CID 169460002

Frequently Asked Questions

What is the IUPAC name of 3-(3-chloro-4-hydroxy-5-methylphenyl)prop-2-enal?
The IUPAC name of 3-(3-chloro-4-hydroxy-5-methylphenyl)prop-2-enal (CID 169458992) is 3-(3-chloro-4-hydroxy-5-methylphenyl)prop-2-enal.
What is the SMILES notation for 3-(3-chloro-4-hydroxy-5-methylphenyl)prop-2-enal?
The canonical SMILES for 3-(3-chloro-4-hydroxy-5-methylphenyl)prop-2-enal is Cc1cc(C=CC=O)cc(Cl)c1O.
What is the InChIKey of 3-(3-chloro-4-hydroxy-5-methylphenyl)prop-2-enal?
The InChIKey is WFAXJTGBRDVFLW-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H9ClO2/c1-7-5-8(3-2-4-12)6-9(11)10(7)13/h2-6,13H,1H3.
What are the key properties of 3-(3-chloro-4-hydroxy-5-methylphenyl)prop-2-enal?
3-(3-chloro-4-hydroxy-5-methylphenyl)prop-2-enal has a molecular weight of 196.63 g/mol, XLogP of 2.57, 2 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(3-chloro-4-hydroxy-5-methylphenyl)prop-2-enal is sourced from PubChem (CID 169458992), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).