4-amino-6-(chloromethyl)-1,3-dihydrobenzimidazol-2-one

C8H8ClN3O — CID 67903569

IUPAC4-amino-6-(chloromethyl)-1,3-dihydrobenzimidazol-2-one
SMILESNc1cc(CCl)cc2[nH]c(=O)[nH]c12
InChIInChI=1S/C8H8ClN3O/c9-3-4-1-5(10)7-6(2-4)11-8(13)12-7/h1-2H,3,10H2,(H2,11,12,13)
InChIKeyRMJQOWDMHOMWOK-UHFFFAOYSA-N
MW197.62 g/mol
LogP1.18
Rot. Bonds1

About 4-amino-6-(chloromethyl)-1,3-dihydrobenzimidazol-2-one

4-amino-6-(chloromethyl)-1,3-dihydrobenzimidazol-2-one (PubChem CID 67903569) has the molecular formula C8H8ClN3O and a molecular weight of 197.62 g/mol. Its IUPAC name is 4-amino-6-(chloromethyl)-1,3-dihydrobenzimidazol-2-one.

Molecular Properties

Compound Name4-amino-6-(chloromethyl)-1,3-dihydrobenzimidazol-2-one
PubChem CID67903569
Molecular FormulaC8H8ClN3O
Molecular Weight197.62 g/mol
Exact Mass197.04
IUPAC Name4-amino-6-(chloromethyl)-1,3-dihydrobenzimidazol-2-one
SMILESNc1cc(CCl)cc2[nH]c(=O)[nH]c12
InChIInChI=1S/C8H8ClN3O/c9-3-4-1-5(10)7-6(2-4)11-8(13)12-7/h1-2H,3,10H2,(H2,11,12,13)
InChIKeyRMJQOWDMHOMWOK-UHFFFAOYSA-N
XLogP1.18
TPSA74.67 Ų
H-Bond Donors3
H-Bond Acceptors2
Rotatable Bonds1
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500197.62
LogP ≤ 51.18
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'alkyl_halide', 'substructure': 'N/A'}, {'alert_name': 'aniline', 'substructure': 'N/A'}

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Related Compounds

6-(2-aminoethyl)-4-chloro-1,3-dihydrobenzimidazol-2-one
CID 83885627
4,6-dichloro-1,3-dihydrobenzimidazol-2-one
CID 800233
6-amino-7-chloro-2-oxo-1,3-dihydrobenzimidazole-5-carboxylic acid
CID 89378308
5-[(4-aminophenyl)methyl]-1,3-dihydrobenzimidazol-2-one
CID 116926027
5-amino-4-methyl-1,3-dihydrobenzimidazol-2-one
CID 45078283
5-(4-chlorobutyl)-1,3-dihydrobenzimidazol-2-one
CID 87983574
4,6-difluoro-5-hydroxy-1,3-dihydrobenzimidazol-2-one
CID 175928743
5-amino-6-methyl-1,3-dihydrobenzimidazol-2-one;hydrochloride
CID 110204073
6-amino-1,3-dihydrobenzo[e]benzimidazol-2-one
CID 45078064
5-(fluoromethyl)-1,3-dihydrobenzimidazol-2-one
CID 70140559
5-(methylsulfonylmethyl)-1,3-dihydrobenzimidazol-2-one
CID 22745310
4-[(6-chloro-1H-benzimidazol-2-yl)sulfanyl]-6-(hydroxymethyl)-1,3-dihydrobenzimidazol-2-one
CID 10150039

Frequently Asked Questions

What is the IUPAC name of 4-amino-6-(chloromethyl)-1,3-dihydrobenzimidazol-2-one?
The IUPAC name of 4-amino-6-(chloromethyl)-1,3-dihydrobenzimidazol-2-one (CID 67903569) is 4-amino-6-(chloromethyl)-1,3-dihydrobenzimidazol-2-one.
What is the SMILES notation for 4-amino-6-(chloromethyl)-1,3-dihydrobenzimidazol-2-one?
The canonical SMILES for 4-amino-6-(chloromethyl)-1,3-dihydrobenzimidazol-2-one is Nc1cc(CCl)cc2[nH]c(=O)[nH]c12.
What is the InChIKey of 4-amino-6-(chloromethyl)-1,3-dihydrobenzimidazol-2-one?
The InChIKey is RMJQOWDMHOMWOK-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H8ClN3O/c9-3-4-1-5(10)7-6(2-4)11-8(13)12-7/h1-2H,3,10H2,(H2,11,12,13).
What are the key properties of 4-amino-6-(chloromethyl)-1,3-dihydrobenzimidazol-2-one?
4-amino-6-(chloromethyl)-1,3-dihydrobenzimidazol-2-one has a molecular weight of 197.62 g/mol, XLogP of 1.18, 1 rotatable bonds, 3 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 4-amino-6-(chloromethyl)-1,3-dihydrobenzimidazol-2-one is sourced from PubChem (CID 67903569), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).