2-chloro-1H-pyrimidine-2-carboxylic acid

C5H5ClN2O2 — CID 150597451

IUPAC2-chloro-1H-pyrimidine-2-carboxylic acid
SMILESO=C(O)C1(Cl)N=CC=CN1
InChIInChI=1S/C5H5ClN2O2/c6-5(4(9)10)7-2-1-3-8-5/h1-3,7H,(H,9,10)
InChIKeyIRDOEFLKKRIOGW-UHFFFAOYSA-N
MW160.56 g/mol
LogP0.15
Rot. Bonds1

About 2-chloro-1H-pyrimidine-2-carboxylic acid

2-chloro-1H-pyrimidine-2-carboxylic acid (PubChem CID 150597451) has the molecular formula C5H5ClN2O2 and a molecular weight of 160.56 g/mol. Its IUPAC name is 2-chloro-1H-pyrimidine-2-carboxylic acid.

Molecular Properties

Compound Name2-chloro-1H-pyrimidine-2-carboxylic acid
PubChem CID150597451
Molecular FormulaC5H5ClN2O2
Molecular Weight160.56 g/mol
Exact Mass160.00
IUPAC Name2-chloro-1H-pyrimidine-2-carboxylic acid
SMILESO=C(O)C1(Cl)N=CC=CN1
InChIInChI=1S/C5H5ClN2O2/c6-5(4(9)10)7-2-1-3-8-5/h1-3,7H,(H,9,10)
InChIKeyIRDOEFLKKRIOGW-UHFFFAOYSA-N
XLogP0.15
TPSA61.69 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds1
Heavy Atoms10
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500160.56
LogP ≤ 50.15
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

2-chloro-5-fluoro-1H-pyrimidine-2-carboxylic acid
CID 154024008
1,2-Dihydropyrimidine-2-carboxylic acid
CID 21293370
2,6-dichloro-1H-pyrimidine-2-carboxylic acid
CID 66779135
2-Chloro-4-(ethylamino)pyrimidinecarboxylic acid
CID 68493343
2-amino-1H-pyrimidine-2-carboxylic acid
CID 69115924
methyl 2-chloro-1H-pyrimidine-2-carboxylate
CID 69680814
5-Chloro-1,2-dihydropyrimidine-2-carboxylic acid
CID 70234858
2-chloro-6-(ethylamino)-1H-pyrimidine-2-carboxylic acid;hydrofluoride
CID 70926454
2-sulfanyl-1H-pyrimidine-2-carboxylic acid
CID 88327193
ethyl 2-chloro-1H-pyrimidine-2-carboxylate
CID 137404697
4-amino-2-chloro-1H-pyrimidine-2-carboxylic acid
CID 140591048
2-(dimethylamino)-1H-pyrimidine-2-carboxylic acid
CID 141179572

Frequently Asked Questions

What is the IUPAC name of 2-chloro-1H-pyrimidine-2-carboxylic acid?
The IUPAC name of 2-chloro-1H-pyrimidine-2-carboxylic acid (CID 150597451) is 2-chloro-1H-pyrimidine-2-carboxylic acid.
What is the SMILES notation for 2-chloro-1H-pyrimidine-2-carboxylic acid?
The canonical SMILES for 2-chloro-1H-pyrimidine-2-carboxylic acid is O=C(O)C1(Cl)N=CC=CN1.
What is the InChIKey of 2-chloro-1H-pyrimidine-2-carboxylic acid?
The InChIKey is IRDOEFLKKRIOGW-UHFFFAOYSA-N. The full InChI is InChI=1S/C5H5ClN2O2/c6-5(4(9)10)7-2-1-3-8-5/h1-3,7H,(H,9,10).
What are the key properties of 2-chloro-1H-pyrimidine-2-carboxylic acid?
2-chloro-1H-pyrimidine-2-carboxylic acid has a molecular weight of 160.56 g/mol, XLogP of 0.15, 1 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-chloro-1H-pyrimidine-2-carboxylic acid is sourced from PubChem (CID 150597451), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).