4-pyrimidin-2-ylbenzoic acid;hydrochloride

C11H9ClN2O2 — CID 45117414

IUPAC4-pyrimidin-2-ylbenzoic acid;hydrochloride
SMILESCl.O=C(O)c1ccc(-c2ncccn2)cc1
InChIInChI=1S/C11H8N2O2.ClH/c14-11(15)9-4-2-8(3-5-9)10-12-6-1-7-13-10;/h1-7H,(H,14,15);1H
InChIKeyDERLEQHDSMQZTP-UHFFFAOYSA-N
MW236.66 g/mol
LogP2.26
Rot. Bonds2

About 4-pyrimidin-2-ylbenzoic acid;hydrochloride

4-pyrimidin-2-ylbenzoic acid;hydrochloride (PubChem CID 45117414) has the molecular formula C11H9ClN2O2 and a molecular weight of 236.66 g/mol. Its IUPAC name is 4-pyrimidin-2-ylbenzoic acid;hydrochloride.

Molecular Properties

Compound Name4-pyrimidin-2-ylbenzoic acid;hydrochloride
PubChem CID45117414
Molecular FormulaC11H9ClN2O2
Molecular Weight236.66 g/mol
Exact Mass236.04
IUPAC Name4-pyrimidin-2-ylbenzoic acid;hydrochloride
SMILESCl.O=C(O)c1ccc(-c2ncccn2)cc1
InChIInChI=1S/C11H8N2O2.ClH/c14-11(15)9-4-2-8(3-5-9)10-12-6-1-7-13-10;/h1-7H,(H,14,15);1H
InChIKeyDERLEQHDSMQZTP-UHFFFAOYSA-N
XLogP2.26
TPSA63.08 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500236.66
LogP ≤ 52.26
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

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2-(4-pyrimidin-2-ylphenyl)ethane-1,1,1-tricarboxylic acid
CID 123290631
2-phenylpyrimidine
CID 593578
4-pyridin-3-ylbenzoic acid;hydrochloride
CID 69483183
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4-quinolin-7-ylbenzoic acid
CID 81224662
4-(1H-imidazol-2-yl)benzoic acid;hydrochloride
CID 68829715
sodium;hydride;4-phenylbenzoic acid
CID 173392993
potassium;hydride;4-phenylbenzoic acid
CID 173045180
4-(1,2-thiazol-5-yl)benzoic acid
CID 53426798

Frequently Asked Questions

What is the IUPAC name of 4-pyrimidin-2-ylbenzoic acid;hydrochloride?
The IUPAC name of 4-pyrimidin-2-ylbenzoic acid;hydrochloride (CID 45117414) is 4-pyrimidin-2-ylbenzoic acid;hydrochloride.
What is the SMILES notation for 4-pyrimidin-2-ylbenzoic acid;hydrochloride?
The canonical SMILES for 4-pyrimidin-2-ylbenzoic acid;hydrochloride is Cl.O=C(O)c1ccc(-c2ncccn2)cc1.
What is the InChIKey of 4-pyrimidin-2-ylbenzoic acid;hydrochloride?
The InChIKey is DERLEQHDSMQZTP-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H8N2O2.ClH/c14-11(15)9-4-2-8(3-5-9)10-12-6-1-7-13-10;/h1-7H,(H,14,15);1H.
What are the key properties of 4-pyrimidin-2-ylbenzoic acid;hydrochloride?
4-pyrimidin-2-ylbenzoic acid;hydrochloride has a molecular weight of 236.66 g/mol, XLogP of 2.26, 2 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-pyrimidin-2-ylbenzoic acid;hydrochloride is sourced from PubChem (CID 45117414), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).