6-chloro-5-hydroxybicyclo[4.1.0]hepta-2,4-diene-2-carboxylic acid

C8H7ClO3 — CID 141006592

IUPAC6-chloro-5-hydroxybicyclo[4.1.0]hepta-2,4-diene-2-carboxylic acid
SMILESO=C(O)C1=CC=C(O)C2(Cl)CC12
InChIInChI=1S/C8H7ClO3/c9-8-3-5(8)4(7(11)12)1-2-6(8)10/h1-2,5,10H,3H2,(H,11,12)
InChIKeyDUZMHAAWRUFEGS-UHFFFAOYSA-N
MW186.59 g/mol
LogP1.45
Rot. Bonds1

About 6-chloro-5-hydroxybicyclo[4.1.0]hepta-2,4-diene-2-carboxylic acid

6-chloro-5-hydroxybicyclo[4.1.0]hepta-2,4-diene-2-carboxylic acid (PubChem CID 141006592) has the molecular formula C8H7ClO3 and a molecular weight of 186.59 g/mol. Its IUPAC name is 6-chloro-5-hydroxybicyclo[4.1.0]hepta-2,4-diene-2-carboxylic acid.

Molecular Properties

Compound Name6-chloro-5-hydroxybicyclo[4.1.0]hepta-2,4-diene-2-carboxylic acid
PubChem CID141006592
Molecular FormulaC8H7ClO3
Molecular Weight186.59 g/mol
Exact Mass186.01
IUPAC Name6-chloro-5-hydroxybicyclo[4.1.0]hepta-2,4-diene-2-carboxylic acid
SMILESO=C(O)C1=CC=C(O)C2(Cl)CC12
InChIInChI=1S/C8H7ClO3/c9-8-3-5(8)4(7(11)12)1-2-6(8)10/h1-2,5,10H,3H2,(H,11,12)
InChIKeyDUZMHAAWRUFEGS-UHFFFAOYSA-N
XLogP1.45
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 ≤ 51.45
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Related Compounds

5-chloro-4-hydroxy-5,6-dimethylcyclohexa-1,3-diene-1-carboxylic acid
CID 141006599
4-chloro-5,6-dihydroxycyclohexa-1,3-diene-1-carboxylic acid
CID 53427142
carbonic acid;1,1-dichloro-2-methylcyclopropane
CID 68873513
5-formylcyclopentene-1-carboxylic acid
CID 57195870
2-nitrotricyclo[6.2.1.01,6]undeca-2,4,9-triene-5-carboxylic acid
CID 175415684
(5S,6R)-4-ethyl-5,6-dihydroxycyclohexa-1,3-diene-1-carboxylic acid
CID 11886823
1a-chloro-1,9b-dihydrocyclopropa[a]anthracene-2-carboxylic acid
CID 139617766
2-[(1R)-2,2-dichlorocyclopropyl]acetic acid
CID 99811196
(5R,6S)-3,4-dichloro-5,6-dihydroxycyclohexa-1,3-diene-1-carboxylic acid
CID 1268193
(1S)-2,2-dichloro-N-phenylcyclopropane-1-carboxamide
CID 7946169
2-(2-chloro-1-methylcyclopropyl)-2-oxoacetic acid
CID 152701472
5,5,6-triaminocyclohexa-1,3-diene-1-carboxylic acid
CID 141270377

Frequently Asked Questions

What is the IUPAC name of 6-chloro-5-hydroxybicyclo[4.1.0]hepta-2,4-diene-2-carboxylic acid?
The IUPAC name of 6-chloro-5-hydroxybicyclo[4.1.0]hepta-2,4-diene-2-carboxylic acid (CID 141006592) is 6-chloro-5-hydroxybicyclo[4.1.0]hepta-2,4-diene-2-carboxylic acid.
What is the SMILES notation for 6-chloro-5-hydroxybicyclo[4.1.0]hepta-2,4-diene-2-carboxylic acid?
The canonical SMILES for 6-chloro-5-hydroxybicyclo[4.1.0]hepta-2,4-diene-2-carboxylic acid is O=C(O)C1=CC=C(O)C2(Cl)CC12.
What is the InChIKey of 6-chloro-5-hydroxybicyclo[4.1.0]hepta-2,4-diene-2-carboxylic acid?
The InChIKey is DUZMHAAWRUFEGS-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H7ClO3/c9-8-3-5(8)4(7(11)12)1-2-6(8)10/h1-2,5,10H,3H2,(H,11,12).
What are the key properties of 6-chloro-5-hydroxybicyclo[4.1.0]hepta-2,4-diene-2-carboxylic acid?
6-chloro-5-hydroxybicyclo[4.1.0]hepta-2,4-diene-2-carboxylic acid has a molecular weight of 186.59 g/mol, XLogP of 1.45, 1 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 6-chloro-5-hydroxybicyclo[4.1.0]hepta-2,4-diene-2-carboxylic acid is sourced from PubChem (CID 141006592), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).