2-chloro-4-phenylcyclohexa-2,5-diene-1,1-dicarboxylic acid

C14H11ClO4 — CID 126737100

IUPAC2-chloro-4-phenylcyclohexa-2,5-diene-1,1-dicarboxylic acid
SMILESO=C(O)C1(C(=O)O)C=CC(c2ccccc2)C=C1Cl
InChIInChI=1S/C14H11ClO4/c15-11-8-10(9-4-2-1-3-5-9)6-7-14(11,12(16)17)13(18)19/h1-8,10H,(H,16,17)(H,18,19)
InChIKeyKZZDQOKUPCKDQV-UHFFFAOYSA-N
MW278.69 g/mol
LogP2.62
Rot. Bonds3

About 2-chloro-4-phenylcyclohexa-2,5-diene-1,1-dicarboxylic acid

2-chloro-4-phenylcyclohexa-2,5-diene-1,1-dicarboxylic acid (PubChem CID 126737100) has the molecular formula C14H11ClO4 and a molecular weight of 278.69 g/mol. Its IUPAC name is 2-chloro-4-phenylcyclohexa-2,5-diene-1,1-dicarboxylic acid.

Molecular Properties

Compound Name2-chloro-4-phenylcyclohexa-2,5-diene-1,1-dicarboxylic acid
PubChem CID126737100
Molecular FormulaC14H11ClO4
Molecular Weight278.69 g/mol
Exact Mass278.03
IUPAC Name2-chloro-4-phenylcyclohexa-2,5-diene-1,1-dicarboxylic acid
SMILESO=C(O)C1(C(=O)O)C=CC(c2ccccc2)C=C1Cl
InChIInChI=1S/C14H11ClO4/c15-11-8-10(9-4-2-1-3-5-9)6-7-14(11,12(16)17)13(18)19/h1-8,10H,(H,16,17)(H,18,19)
InChIKeyKZZDQOKUPCKDQV-UHFFFAOYSA-N
XLogP2.62
TPSA74.60 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500278.69
LogP ≤ 52.62
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'beta-keto/anhydride', 'substructure': 'N/A'}, {'alert_name': 'isolated_alkene', 'substructure': 'N/A'}

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Related Compounds

3,3-diiodo-6-phenylcyclohexa-1,4-diene
CID 18000337
3,3-dibromo-6-phenylcyclohexa-1,4-diene
CID 67389672
3,3-dimethyl-6-phenylcyclohexa-1,4-diene
CID 22450605
1-(4-chlorophenyl)sulfonyl-4-phenylcyclohexa-2,5-dien-1-ol
CID 67809223
(4-phenylcyclohexa-2,5-dien-1-yl)benzene
CID 5248482
(E)-3-(dimethylamino)-1-(1,2-dimethyl-4-phenylcyclohexa-2,5-dien-1-yl)prop-2-en-1-one
CID 69397625
2-(1-methoxy-2-nitro-4-phenylcyclohexa-2,5-dien-1-yl)acetic acid
CID 70029586
[1-(2-aminoacetyl)oxy-4-phenylcyclohexa-2,5-dien-1-yl] 2-aminoacetate
CID 137379360
3-chloro-3-ethenyl-6-phenylcyclohexa-1,4-diene
CID 70019040
(3-phenylcyclopenta-1,4-dien-1-yl)benzene
CID 15799127
cyclopenta-2,4-dien-1-ylbenzene
CID 10917557
(1S)-1-amino-2-phenylcyclobutane-1-carboxylic acid
CID 155893335

Frequently Asked Questions

What is the IUPAC name of 2-chloro-4-phenylcyclohexa-2,5-diene-1,1-dicarboxylic acid?
The IUPAC name of 2-chloro-4-phenylcyclohexa-2,5-diene-1,1-dicarboxylic acid (CID 126737100) is 2-chloro-4-phenylcyclohexa-2,5-diene-1,1-dicarboxylic acid.
What is the SMILES notation for 2-chloro-4-phenylcyclohexa-2,5-diene-1,1-dicarboxylic acid?
The canonical SMILES for 2-chloro-4-phenylcyclohexa-2,5-diene-1,1-dicarboxylic acid is O=C(O)C1(C(=O)O)C=CC(c2ccccc2)C=C1Cl.
What is the InChIKey of 2-chloro-4-phenylcyclohexa-2,5-diene-1,1-dicarboxylic acid?
The InChIKey is KZZDQOKUPCKDQV-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H11ClO4/c15-11-8-10(9-4-2-1-3-5-9)6-7-14(11,12(16)17)13(18)19/h1-8,10H,(H,16,17)(H,18,19).
What are the key properties of 2-chloro-4-phenylcyclohexa-2,5-diene-1,1-dicarboxylic acid?
2-chloro-4-phenylcyclohexa-2,5-diene-1,1-dicarboxylic acid has a molecular weight of 278.69 g/mol, XLogP of 2.62, 3 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-chloro-4-phenylcyclohexa-2,5-diene-1,1-dicarboxylic acid is sourced from PubChem (CID 126737100), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).