2,2-bis(1H-imidazol-2-yl)acetic acid;hydrochloride

C8H9ClN4O2 — CID 156696952

IUPAC2,2-bis(1H-imidazol-2-yl)acetic acid;hydrochloride
SMILESCl.O=C(O)C(c1ncc[nH]1)c1ncc[nH]1
InChIInChI=1S/C8H8N4O2.ClH/c13-8(14)5(6-9-1-2-10-6)7-11-3-4-12-7;/h1-5H,(H,9,10)(H,11,12)(H,13,14);1H
InChIKeyBMSJCRXUGZOVAX-UHFFFAOYSA-N
MW228.64 g/mol
LogP0.77
Rot. Bonds3

About 2,2-bis(1H-imidazol-2-yl)acetic acid;hydrochloride

2,2-bis(1H-imidazol-2-yl)acetic acid;hydrochloride (PubChem CID 156696952) has the molecular formula C8H9ClN4O2 and a molecular weight of 228.64 g/mol. Its IUPAC name is 2,2-bis(1H-imidazol-2-yl)acetic acid;hydrochloride.

Molecular Properties

Compound Name2,2-bis(1H-imidazol-2-yl)acetic acid;hydrochloride
PubChem CID156696952
Molecular FormulaC8H9ClN4O2
Molecular Weight228.64 g/mol
Exact Mass228.04
IUPAC Name2,2-bis(1H-imidazol-2-yl)acetic acid;hydrochloride
SMILESCl.O=C(O)C(c1ncc[nH]1)c1ncc[nH]1
InChIInChI=1S/C8H8N4O2.ClH/c13-8(14)5(6-9-1-2-10-6)7-11-3-4-12-7;/h1-5H,(H,9,10)(H,11,12)(H,13,14);1H
InChIKeyBMSJCRXUGZOVAX-UHFFFAOYSA-N
XLogP0.77
TPSA94.66 Ų
H-Bond Donors3
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500228.64
LogP ≤ 50.77
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 103

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Related Compounds

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2-(1H-imidazol-2-yl)-2-piperidin-1-ylacetic acid
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methyl 2-(1H-imidazol-2-yl)propanoate
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CID 107778960
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Frequently Asked Questions

What is the IUPAC name of 2,2-bis(1H-imidazol-2-yl)acetic acid;hydrochloride?
The IUPAC name of 2,2-bis(1H-imidazol-2-yl)acetic acid;hydrochloride (CID 156696952) is 2,2-bis(1H-imidazol-2-yl)acetic acid;hydrochloride.
What is the SMILES notation for 2,2-bis(1H-imidazol-2-yl)acetic acid;hydrochloride?
The canonical SMILES for 2,2-bis(1H-imidazol-2-yl)acetic acid;hydrochloride is Cl.O=C(O)C(c1ncc[nH]1)c1ncc[nH]1.
What is the InChIKey of 2,2-bis(1H-imidazol-2-yl)acetic acid;hydrochloride?
The InChIKey is BMSJCRXUGZOVAX-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H8N4O2.ClH/c13-8(14)5(6-9-1-2-10-6)7-11-3-4-12-7;/h1-5H,(H,9,10)(H,11,12)(H,13,14);1H.
What are the key properties of 2,2-bis(1H-imidazol-2-yl)acetic acid;hydrochloride?
2,2-bis(1H-imidazol-2-yl)acetic acid;hydrochloride has a molecular weight of 228.64 g/mol, XLogP of 0.77, 3 rotatable bonds, 3 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2,2-bis(1H-imidazol-2-yl)acetic acid;hydrochloride is sourced from PubChem (CID 156696952), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).