5-(chloromethylidene)-6-hydroxycyclohexa-1,3-diene-1-carboxylic acid

C8H7ClO3 — CID 154104018

IUPAC5-(chloromethylidene)-6-hydroxycyclohexa-1,3-diene-1-carboxylic acid
SMILESO=C(O)C1=CC=CC(=CCl)C1O
InChIInChI=1S/C8H7ClO3/c9-4-5-2-1-3-6(7(5)10)8(11)12/h1-4,7,10H,(H,11,12)
InChIKeyYCDLCPQYCORXFE-UHFFFAOYSA-N
MW186.59 g/mol
LogP1.05
Rot. Bonds1

About 5-(chloromethylidene)-6-hydroxycyclohexa-1,3-diene-1-carboxylic acid

5-(chloromethylidene)-6-hydroxycyclohexa-1,3-diene-1-carboxylic acid (PubChem CID 154104018) has the molecular formula C8H7ClO3 and a molecular weight of 186.59 g/mol. Its IUPAC name is 5-(chloromethylidene)-6-hydroxycyclohexa-1,3-diene-1-carboxylic acid.

Molecular Properties

Compound Name5-(chloromethylidene)-6-hydroxycyclohexa-1,3-diene-1-carboxylic acid
PubChem CID154104018
Molecular FormulaC8H7ClO3
Molecular Weight186.59 g/mol
Exact Mass186.01
IUPAC Name5-(chloromethylidene)-6-hydroxycyclohexa-1,3-diene-1-carboxylic acid
SMILESO=C(O)C1=CC=CC(=CCl)C1O
InChIInChI=1S/C8H7ClO3/c9-4-5-2-1-3-6(7(5)10)8(11)12/h1-4,7,10H,(H,11,12)
InChIKeyYCDLCPQYCORXFE-UHFFFAOYSA-N
XLogP1.05
TPSA57.53 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds1
Heavy Atoms12
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500186.59
LogP ≤ 51.05
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

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Related Compounds

6-hydroxy-5-[(prop-2-enoylamino)methylidene]cyclohexa-1,3-diene-1-carboxamide
CID 175567274
methyl 4-(chloromethylidene)-3-oxo-3aH-1-benzofuran-2-carboxylate
CID 70605817
[6-(chloromethylidene)cyclohexa-2,4-dien-1-yl]-phenylmethanone
CID 154101904
5,6-dichloro-4,5,6-trideuteriocyclohexa-1,3-diene-1-carboxylic acid
CID 131701176
(1S,6E)-2-chloro-6-(hydroxymethylidene)cyclohexa-2,4-dien-1-ol
CID 173495442
4-chloro-5,6-dihydroxycyclohexa-1,3-diene-1-carboxylic acid
CID 53427142
6-aminooxy-5-sulfonylcyclohexa-1,3-diene-1-carboxylic acid
CID 87845043
5-(oxomethylidene)-6-prop-2-enoxycyclohexa-1,3-diene-1-carboxylic acid
CID 176538948
2-chloro-6-(2-methylpropylidene)cyclohexa-2,4-dien-1-ol
CID 70455127
5,5,6-triaminocyclohexa-1,3-diene-1-carboxylic acid
CID 141270377
1-azabicyclo[4.1.0]hepta-2,4-diene-5-carboxylic acid
CID 89231235
6-(4,5-dihydroimidazol-1-yl)-5-oxocyclohexa-1,3-diene-1-carboxylic acid
CID 67913600

Frequently Asked Questions

What is the IUPAC name of 5-(chloromethylidene)-6-hydroxycyclohexa-1,3-diene-1-carboxylic acid?
The IUPAC name of 5-(chloromethylidene)-6-hydroxycyclohexa-1,3-diene-1-carboxylic acid (CID 154104018) is 5-(chloromethylidene)-6-hydroxycyclohexa-1,3-diene-1-carboxylic acid.
What is the SMILES notation for 5-(chloromethylidene)-6-hydroxycyclohexa-1,3-diene-1-carboxylic acid?
The canonical SMILES for 5-(chloromethylidene)-6-hydroxycyclohexa-1,3-diene-1-carboxylic acid is O=C(O)C1=CC=CC(=CCl)C1O.
What is the InChIKey of 5-(chloromethylidene)-6-hydroxycyclohexa-1,3-diene-1-carboxylic acid?
The InChIKey is YCDLCPQYCORXFE-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H7ClO3/c9-4-5-2-1-3-6(7(5)10)8(11)12/h1-4,7,10H,(H,11,12).
What are the key properties of 5-(chloromethylidene)-6-hydroxycyclohexa-1,3-diene-1-carboxylic acid?
5-(chloromethylidene)-6-hydroxycyclohexa-1,3-diene-1-carboxylic acid has a molecular weight of 186.59 g/mol, XLogP of 1.05, 1 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 5-(chloromethylidene)-6-hydroxycyclohexa-1,3-diene-1-carboxylic acid is sourced from PubChem (CID 154104018), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).