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

C8H10N4O — CID 116939209

IUPAC5-(diaminomethyl)-1,3-dihydrobenzimidazol-2-one
SMILESNC(N)c1ccc2[nH]c(=O)[nH]c2c1
InChIInChI=1S/C8H10N4O/c9-7(10)4-1-2-5-6(3-4)12-8(13)11-5/h1-3,7H,9-10H2,(H2,11,12,13)
InChIKeySITXCBWNVZDNKH-UHFFFAOYSA-N
MW178.19 g/mol
LogP-0.23
Rot. Bonds1

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

5-(diaminomethyl)-1,3-dihydrobenzimidazol-2-one (PubChem CID 116939209) has the molecular formula C8H10N4O and a molecular weight of 178.19 g/mol. Its IUPAC name is 5-(diaminomethyl)-1,3-dihydrobenzimidazol-2-one.

Molecular Properties

Compound Name5-(diaminomethyl)-1,3-dihydrobenzimidazol-2-one
PubChem CID116939209
Molecular FormulaC8H10N4O
Molecular Weight178.19 g/mol
Exact Mass178.09
IUPAC Name5-(diaminomethyl)-1,3-dihydrobenzimidazol-2-one
SMILESNC(N)c1ccc2[nH]c(=O)[nH]c2c1
InChIInChI=1S/C8H10N4O/c9-7(10)4-1-2-5-6(3-4)12-8(13)11-5/h1-3,7H,9-10H2,(H2,11,12,13)
InChIKeySITXCBWNVZDNKH-UHFFFAOYSA-N
XLogP-0.23
TPSA100.69 Ų
H-Bond Donors4
H-Bond Acceptors3
Rotatable Bonds1
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500178.19
LogP ≤ 5-0.23
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'het-C-het_not_in_ring', 'substructure': 'N/A'}

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Related Compounds

5-(1-amino-2-methylpropyl)-1,3-dihydrobenzimidazol-2-one
CID 43186831
5-(1-amino-2-hydroxyethyl)-1,3-dihydrobenzimidazol-2-one
CID 83530993
5-[amino-(4-bromophenyl)methyl]-1,3-dihydrobenzimidazol-2-one
CID 43186832
5-(1-amino-3-methylbutyl)-1,3-dihydrobenzimidazol-2-one
CID 43186846
5-[amino-(3,5-difluorophenyl)methyl]-1,3-dihydrobenzimidazol-2-one
CID 43186862
5-(1-chloroethyl)-1,3-dihydrobenzimidazol-2-one
CID 61083756
5-[amino(azetidin-3-yl)methyl]-1,3-dihydrobenzimidazol-2-one
CID 116935370
5-(1,4-diamino-2-methylbutyl)-1,3-dihydrobenzimidazol-2-one
CID 116934066
5-[1-(dimethylamino)ethyl]-1,3-dihydrobenzimidazol-2-one
CID 116914662
5-(2,2-difluoro-1-hydroxyethyl)-1,3-dihydrobenzimidazol-2-one
CID 104632705
5-(1-amino-3,4,4-trimethylpentyl)-1,3-dihydrobenzimidazol-2-one
CID 55260322
5-[amino-(2,4-dimethylphenyl)methyl]-1,3-dihydrobenzimidazol-2-one
CID 43186829

Frequently Asked Questions

What is the IUPAC name of 5-(diaminomethyl)-1,3-dihydrobenzimidazol-2-one?
The IUPAC name of 5-(diaminomethyl)-1,3-dihydrobenzimidazol-2-one (CID 116939209) is 5-(diaminomethyl)-1,3-dihydrobenzimidazol-2-one.
What is the SMILES notation for 5-(diaminomethyl)-1,3-dihydrobenzimidazol-2-one?
The canonical SMILES for 5-(diaminomethyl)-1,3-dihydrobenzimidazol-2-one is NC(N)c1ccc2[nH]c(=O)[nH]c2c1.
What is the InChIKey of 5-(diaminomethyl)-1,3-dihydrobenzimidazol-2-one?
The InChIKey is SITXCBWNVZDNKH-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H10N4O/c9-7(10)4-1-2-5-6(3-4)12-8(13)11-5/h1-3,7H,9-10H2,(H2,11,12,13).
What are the key properties of 5-(diaminomethyl)-1,3-dihydrobenzimidazol-2-one?
5-(diaminomethyl)-1,3-dihydrobenzimidazol-2-one has a molecular weight of 178.19 g/mol, XLogP of -0.23, 1 rotatable bonds, 4 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 5-(diaminomethyl)-1,3-dihydrobenzimidazol-2-one is sourced from PubChem (CID 116939209), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).