3-[4-(aminomethyl)phenyl]-5-chloro-1H-benzimidazol-2-one

C14H12ClN3O — CID 70094432

IUPAC3-[4-(aminomethyl)phenyl]-5-chloro-1H-benzimidazol-2-one
SMILESNCc1ccc(-n2c(=O)[nH]c3ccc(Cl)cc32)cc1
InChIInChI=1S/C14H12ClN3O/c15-10-3-6-12-13(7-10)18(14(19)17-12)11-4-1-9(8-16)2-5-11/h1-7H,8,16H2,(H,17,19)
InChIKeyDDDBNYRQBBYELV-UHFFFAOYSA-N
MW273.72 g/mol
LogP2.43
Rot. Bonds2

About 3-[4-(aminomethyl)phenyl]-5-chloro-1H-benzimidazol-2-one

3-[4-(aminomethyl)phenyl]-5-chloro-1H-benzimidazol-2-one (PubChem CID 70094432) has the molecular formula C14H12ClN3O and a molecular weight of 273.72 g/mol. Its IUPAC name is 3-[4-(aminomethyl)phenyl]-5-chloro-1H-benzimidazol-2-one.

Molecular Properties

Compound Name3-[4-(aminomethyl)phenyl]-5-chloro-1H-benzimidazol-2-one
PubChem CID70094432
Molecular FormulaC14H12ClN3O
Molecular Weight273.72 g/mol
Exact Mass273.07
IUPAC Name3-[4-(aminomethyl)phenyl]-5-chloro-1H-benzimidazol-2-one
SMILESNCc1ccc(-n2c(=O)[nH]c3ccc(Cl)cc32)cc1
InChIInChI=1S/C14H12ClN3O/c15-10-3-6-12-13(7-10)18(14(19)17-12)11-4-1-9(8-16)2-5-11/h1-7H,8,16H2,(H,17,19)
InChIKeyDDDBNYRQBBYELV-UHFFFAOYSA-N
XLogP2.43
TPSA63.81 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500273.72
LogP ≤ 52.43
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 3-[4-(aminomethyl)phenyl]-5-chloro-1H-benzimidazol-2-one?
The IUPAC name of 3-[4-(aminomethyl)phenyl]-5-chloro-1H-benzimidazol-2-one (CID 70094432) is 3-[4-(aminomethyl)phenyl]-5-chloro-1H-benzimidazol-2-one.
What is the SMILES notation for 3-[4-(aminomethyl)phenyl]-5-chloro-1H-benzimidazol-2-one?
The canonical SMILES for 3-[4-(aminomethyl)phenyl]-5-chloro-1H-benzimidazol-2-one is NCc1ccc(-n2c(=O)[nH]c3ccc(Cl)cc32)cc1.
What is the InChIKey of 3-[4-(aminomethyl)phenyl]-5-chloro-1H-benzimidazol-2-one?
The InChIKey is DDDBNYRQBBYELV-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H12ClN3O/c15-10-3-6-12-13(7-10)18(14(19)17-12)11-4-1-9(8-16)2-5-11/h1-7H,8,16H2,(H,17,19).
What are the key properties of 3-[4-(aminomethyl)phenyl]-5-chloro-1H-benzimidazol-2-one?
3-[4-(aminomethyl)phenyl]-5-chloro-1H-benzimidazol-2-one has a molecular weight of 273.72 g/mol, XLogP of 2.43, 2 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[4-(aminomethyl)phenyl]-5-chloro-1H-benzimidazol-2-one is sourced from PubChem (CID 70094432), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).