5-(1-aminoethyl)-1,3-dihydrobenzimidazol-2-one

C9H11N3O — CID 42945028

IUPAC5-(1-aminoethyl)-1,3-dihydrobenzimidazol-2-one
SMILESCC(N)c1ccc2[nH]c(=O)[nH]c2c1
InChIInChI=1S/C9H11N3O/c1-5(10)6-2-3-7-8(4-6)12-9(13)11-7/h2-5H,10H2,1H3,(H2,11,12,13)
InChIKeyTVMDKCSLHDNETL-UHFFFAOYSA-N
MW177.21 g/mol
LogP0.88
Rot. Bonds1

About 5-(1-aminoethyl)-1,3-dihydrobenzimidazol-2-one

5-(1-aminoethyl)-1,3-dihydrobenzimidazol-2-one (PubChem CID 42945028) has the molecular formula C9H11N3O and a molecular weight of 177.21 g/mol. Its IUPAC name is 5-(1-aminoethyl)-1,3-dihydrobenzimidazol-2-one.

Molecular Properties

Compound Name5-(1-aminoethyl)-1,3-dihydrobenzimidazol-2-one
PubChem CID42945028
Molecular FormulaC9H11N3O
Molecular Weight177.21 g/mol
Exact Mass177.09
IUPAC Name5-(1-aminoethyl)-1,3-dihydrobenzimidazol-2-one
SMILESCC(N)c1ccc2[nH]c(=O)[nH]c2c1
InChIInChI=1S/C9H11N3O/c1-5(10)6-2-3-7-8(4-6)12-9(13)11-7/h2-5H,10H2,1H3,(H2,11,12,13)
InChIKeyTVMDKCSLHDNETL-UHFFFAOYSA-N
XLogP0.88
TPSA74.67 Ų
H-Bond Donors3
H-Bond Acceptors2
Rotatable Bonds1
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500177.21
LogP ≤ 50.88
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 102

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Frequently Asked Questions

What is the IUPAC name of 5-(1-aminoethyl)-1,3-dihydrobenzimidazol-2-one?
The IUPAC name of 5-(1-aminoethyl)-1,3-dihydrobenzimidazol-2-one (CID 42945028) is 5-(1-aminoethyl)-1,3-dihydrobenzimidazol-2-one.
What is the SMILES notation for 5-(1-aminoethyl)-1,3-dihydrobenzimidazol-2-one?
The canonical SMILES for 5-(1-aminoethyl)-1,3-dihydrobenzimidazol-2-one is CC(N)c1ccc2[nH]c(=O)[nH]c2c1.
What is the InChIKey of 5-(1-aminoethyl)-1,3-dihydrobenzimidazol-2-one?
The InChIKey is TVMDKCSLHDNETL-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H11N3O/c1-5(10)6-2-3-7-8(4-6)12-9(13)11-7/h2-5H,10H2,1H3,(H2,11,12,13).
What are the key properties of 5-(1-aminoethyl)-1,3-dihydrobenzimidazol-2-one?
5-(1-aminoethyl)-1,3-dihydrobenzimidazol-2-one has a molecular weight of 177.21 g/mol, XLogP of 0.88, 1 rotatable bonds, 3 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 5-(1-aminoethyl)-1,3-dihydrobenzimidazol-2-one is sourced from PubChem (CID 42945028), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).