2-[3-[(2-chlorophenyl)methyl]-2-iminobenzimidazol-1-yl]acetic acid;hydrobromide

C16H15BrClN3O2 — CID 2868561

IUPAC2-[3-[(2-chlorophenyl)methyl]-2-iminobenzimidazol-1-yl]acetic acid;hydrobromide
SMILESBr.[H]/N=c1\n(CC(=O)O)c2ccccc2n1Cc1ccccc1Cl
InChIInChI=1S/C16H14ClN3O2.BrH/c17-12-6-2-1-5-11(12)9-19-13-7-3-4-8-14(13)20(16(19)18)10-15(21)22;/h1-8,18H,9-10H2,(H,21,22);1H/b18-16-;
InChIKeySGNCYFSEHSGCCH-FTUZMNKQSA-N
MW396.67 g/mol
LogP3.29
Rot. Bonds4

About 2-[3-[(2-chlorophenyl)methyl]-2-iminobenzimidazol-1-yl]acetic acid;hydrobromide

2-[3-[(2-chlorophenyl)methyl]-2-iminobenzimidazol-1-yl]acetic acid;hydrobromide (PubChem CID 2868561) has the molecular formula C16H15BrClN3O2 and a molecular weight of 396.67 g/mol. Its IUPAC name is 2-[3-[(2-chlorophenyl)methyl]-2-iminobenzimidazol-1-yl]acetic acid;hydrobromide.

Molecular Properties

Compound Name2-[3-[(2-chlorophenyl)methyl]-2-iminobenzimidazol-1-yl]acetic acid;hydrobromide
PubChem CID2868561
Molecular FormulaC16H15BrClN3O2
Molecular Weight396.67 g/mol
Exact Mass395.00
IUPAC Name2-[3-[(2-chlorophenyl)methyl]-2-iminobenzimidazol-1-yl]acetic acid;hydrobromide
SMILESBr.[H]/N=c1\n(CC(=O)O)c2ccccc2n1Cc1ccccc1Cl
InChIInChI=1S/C16H14ClN3O2.BrH/c17-12-6-2-1-5-11(12)9-19-13-7-3-4-8-14(13)20(16(19)18)10-15(21)22;/h1-8,18H,9-10H2,(H,21,22);1H/b18-16-;
InChIKeySGNCYFSEHSGCCH-FTUZMNKQSA-N
XLogP3.29
TPSA71.01 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500396.67
LogP ≤ 53.29
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 2-[3-[(2-chlorophenyl)methyl]-2-iminobenzimidazol-1-yl]acetic acid;hydrobromide?
The IUPAC name of 2-[3-[(2-chlorophenyl)methyl]-2-iminobenzimidazol-1-yl]acetic acid;hydrobromide (CID 2868561) is 2-[3-[(2-chlorophenyl)methyl]-2-iminobenzimidazol-1-yl]acetic acid;hydrobromide.
What is the SMILES notation for 2-[3-[(2-chlorophenyl)methyl]-2-iminobenzimidazol-1-yl]acetic acid;hydrobromide?
The canonical SMILES for 2-[3-[(2-chlorophenyl)methyl]-2-iminobenzimidazol-1-yl]acetic acid;hydrobromide is Br.[H]/N=c1\n(CC(=O)O)c2ccccc2n1Cc1ccccc1Cl.
What is the InChIKey of 2-[3-[(2-chlorophenyl)methyl]-2-iminobenzimidazol-1-yl]acetic acid;hydrobromide?
The InChIKey is SGNCYFSEHSGCCH-FTUZMNKQSA-N. The full InChI is InChI=1S/C16H14ClN3O2.BrH/c17-12-6-2-1-5-11(12)9-19-13-7-3-4-8-14(13)20(16(19)18)10-15(21)22;/h1-8,18H,9-10H2,(H,21,22);1H/b18-16-;.
What are the key properties of 2-[3-[(2-chlorophenyl)methyl]-2-iminobenzimidazol-1-yl]acetic acid;hydrobromide?
2-[3-[(2-chlorophenyl)methyl]-2-iminobenzimidazol-1-yl]acetic acid;hydrobromide has a molecular weight of 396.67 g/mol, XLogP of 3.29, 4 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[3-[(2-chlorophenyl)methyl]-2-iminobenzimidazol-1-yl]acetic acid;hydrobromide is sourced from PubChem (CID 2868561), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).