2-(6,6-dichlorocyclohexa-2,4-dien-1-yl)pyrimidine-4-carboxylic acid

C11H8Cl2N2O2 — CID 175550394

IUPAC2-(6,6-dichlorocyclohexa-2,4-dien-1-yl)pyrimidine-4-carboxylic acid
SMILESO=C(O)c1ccnc(C2C=CC=CC2(Cl)Cl)n1
InChIInChI=1S/C11H8Cl2N2O2/c12-11(13)5-2-1-3-7(11)9-14-6-4-8(15-9)10(16)17/h1-7H,(H,16,17)
InChIKeyDCYGVSSSIIBKFN-UHFFFAOYSA-N
MW271.10 g/mol
LogP2.56
Rot. Bonds2

About 2-(6,6-dichlorocyclohexa-2,4-dien-1-yl)pyrimidine-4-carboxylic acid

2-(6,6-dichlorocyclohexa-2,4-dien-1-yl)pyrimidine-4-carboxylic acid (PubChem CID 175550394) has the molecular formula C11H8Cl2N2O2 and a molecular weight of 271.10 g/mol. Its IUPAC name is 2-(6,6-dichlorocyclohexa-2,4-dien-1-yl)pyrimidine-4-carboxylic acid.

Molecular Properties

Compound Name2-(6,6-dichlorocyclohexa-2,4-dien-1-yl)pyrimidine-4-carboxylic acid
PubChem CID175550394
Molecular FormulaC11H8Cl2N2O2
Molecular Weight271.10 g/mol
Exact Mass270.00
IUPAC Name2-(6,6-dichlorocyclohexa-2,4-dien-1-yl)pyrimidine-4-carboxylic acid
SMILESO=C(O)c1ccnc(C2C=CC=CC2(Cl)Cl)n1
InChIInChI=1S/C11H8Cl2N2O2/c12-11(13)5-2-1-3-7(11)9-14-6-4-8(15-9)10(16)17/h1-7H,(H,16,17)
InChIKeyDCYGVSSSIIBKFN-UHFFFAOYSA-N
XLogP2.56
TPSA63.08 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500271.10
LogP ≤ 52.56
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

2-cyclobutylpyrimidine-4-carboxylic acid
CID 64985955
2-pyrrolidin-3-ylpyrimidine-4-carboxylic acid
CID 83818283
2-bromopyrimidine-4-carboxylic acid
CID 72710417
2-(3-ethylcyclopentyl)pyrimidine-4-carboxylic acid
CID 65405640
2-methylsulfanylcarbonylpyrimidine-4-carboxylic acid
CID 117213059
2-(hydroxymethyl)pyrimidine-4-carboxylic acid
CID 105430018
2-[(1-methylcyclopropyl)amino]pyrimidine-4-carboxylic acid
CID 107554402
2-(propan-2-ylamino)pyrimidine-4-carboxylic acid
CID 107553189
2-(2-methylpropyl)pyrimidine-4-carboxylic acid
CID 62749024
2-(pyrrolidine-1-carbonyl)pyrimidine-4-carboxylic acid
CID 117212993
2-(3-ethoxypentan-3-yl)pyrimidine-4-carboxylic acid
CID 116778924
2-[(1-methylcyclopentyl)amino]pyrimidine-4-carboxylic acid
CID 107553435

Frequently Asked Questions

What is the IUPAC name of 2-(6,6-dichlorocyclohexa-2,4-dien-1-yl)pyrimidine-4-carboxylic acid?
The IUPAC name of 2-(6,6-dichlorocyclohexa-2,4-dien-1-yl)pyrimidine-4-carboxylic acid (CID 175550394) is 2-(6,6-dichlorocyclohexa-2,4-dien-1-yl)pyrimidine-4-carboxylic acid.
What is the SMILES notation for 2-(6,6-dichlorocyclohexa-2,4-dien-1-yl)pyrimidine-4-carboxylic acid?
The canonical SMILES for 2-(6,6-dichlorocyclohexa-2,4-dien-1-yl)pyrimidine-4-carboxylic acid is O=C(O)c1ccnc(C2C=CC=CC2(Cl)Cl)n1.
What is the InChIKey of 2-(6,6-dichlorocyclohexa-2,4-dien-1-yl)pyrimidine-4-carboxylic acid?
The InChIKey is DCYGVSSSIIBKFN-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H8Cl2N2O2/c12-11(13)5-2-1-3-7(11)9-14-6-4-8(15-9)10(16)17/h1-7H,(H,16,17).
What are the key properties of 2-(6,6-dichlorocyclohexa-2,4-dien-1-yl)pyrimidine-4-carboxylic acid?
2-(6,6-dichlorocyclohexa-2,4-dien-1-yl)pyrimidine-4-carboxylic acid has a molecular weight of 271.10 g/mol, XLogP of 2.56, 2 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(6,6-dichlorocyclohexa-2,4-dien-1-yl)pyrimidine-4-carboxylic acid is sourced from PubChem (CID 175550394), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).