(3aS,7aR)-3a,7a-dihydroxy-1,3,4,5,6,7-hexahydrobenzimidazol-2-one

C7H12N2O3 — CID 131053680

IUPAC(3aS,7aR)-3a,7a-dihydroxy-1,3,4,5,6,7-hexahydrobenzimidazol-2-one
SMILESO=C1N[C@]2(O)CCCC[C@]2(O)N1
InChIInChI=1S/C7H12N2O3/c10-5-8-6(11)3-1-2-4-7(6,12)9-5/h11-12H,1-4H2,(H2,8,9,10)/t6-,7+
InChIKeyIGKRJTUYYHISKE-KNVOCYPGSA-N
MW172.18 g/mol
LogP-0.75
Rot. Bonds

About (3aS,7aR)-3a,7a-dihydroxy-1,3,4,5,6,7-hexahydrobenzimidazol-2-one

(3aS,7aR)-3a,7a-dihydroxy-1,3,4,5,6,7-hexahydrobenzimidazol-2-one (PubChem CID 131053680) has the molecular formula C7H12N2O3 and a molecular weight of 172.18 g/mol. Its IUPAC name is (3aS,7aR)-3a,7a-dihydroxy-1,3,4,5,6,7-hexahydrobenzimidazol-2-one.

Molecular Properties

Compound Name(3aS,7aR)-3a,7a-dihydroxy-1,3,4,5,6,7-hexahydrobenzimidazol-2-one
PubChem CID131053680
Molecular FormulaC7H12N2O3
Molecular Weight172.18 g/mol
Exact Mass172.08
IUPAC Name(3aS,7aR)-3a,7a-dihydroxy-1,3,4,5,6,7-hexahydrobenzimidazol-2-one
SMILESO=C1N[C@]2(O)CCCC[C@]2(O)N1
InChIInChI=1S/C7H12N2O3/c10-5-8-6(11)3-1-2-4-7(6,12)9-5/h11-12H,1-4H2,(H2,8,9,10)/t6-,7+
InChIKeyIGKRJTUYYHISKE-KNVOCYPGSA-N
XLogP-0.75
TPSA81.59 Ų
H-Bond Donors4
H-Bond Acceptors3
Rotatable Bonds
Heavy Atoms12
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500172.18
LogP ≤ 5-0.75
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 103

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Related Compounds

3,7-diazatricyclo[3.3.3.01,5]undecane-2,4,6,8-tetrone
CID 71358860
7-[(1-hydroxycyclohexyl)methyl]-5,7-diazaspiro[3.4]octane-6,8-dione
CID 110921685
3a,7a-dihydroxy-1,2,3,5,6,7-hexahydroindol-4-one
CID 169087967
7-oxoazepane-2,2-dicarboxamide
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5-azaspiro[3.5]nonan-6-one
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6-azadispiro[2.0.34.33]decane-5,7-dione
CID 19899295
4-hydroxy-1-azaspiro[4.5]dec-3-en-2-one
CID 89405315
ethyl (4aS,9aS)-9a-hydroxy-2-oxo-1,5,6,7,8,9-hexahydrocyclohepta[b]pyridine-4a-carboxylate
CID 97300405
1-hydroxycyclooctane-1-carbaldehyde
CID 130025311
3-(1-hydroxycyclopentyl)oxolan-2-one
CID 12664726
4-hydroxy-4-methylimidazolidin-2-one
CID 20517143
bicyclo[3.3.3]undecane-1,5-diol
CID 5251734

Frequently Asked Questions

What is the IUPAC name of (3aS,7aR)-3a,7a-dihydroxy-1,3,4,5,6,7-hexahydrobenzimidazol-2-one?
The IUPAC name of (3aS,7aR)-3a,7a-dihydroxy-1,3,4,5,6,7-hexahydrobenzimidazol-2-one (CID 131053680) is (3aS,7aR)-3a,7a-dihydroxy-1,3,4,5,6,7-hexahydrobenzimidazol-2-one.
What is the SMILES notation for (3aS,7aR)-3a,7a-dihydroxy-1,3,4,5,6,7-hexahydrobenzimidazol-2-one?
The canonical SMILES for (3aS,7aR)-3a,7a-dihydroxy-1,3,4,5,6,7-hexahydrobenzimidazol-2-one is O=C1N[C@]2(O)CCCC[C@]2(O)N1.
What is the InChIKey of (3aS,7aR)-3a,7a-dihydroxy-1,3,4,5,6,7-hexahydrobenzimidazol-2-one?
The InChIKey is IGKRJTUYYHISKE-KNVOCYPGSA-N. The full InChI is InChI=1S/C7H12N2O3/c10-5-8-6(11)3-1-2-4-7(6,12)9-5/h11-12H,1-4H2,(H2,8,9,10)/t6-,7+.
What are the key properties of (3aS,7aR)-3a,7a-dihydroxy-1,3,4,5,6,7-hexahydrobenzimidazol-2-one?
(3aS,7aR)-3a,7a-dihydroxy-1,3,4,5,6,7-hexahydrobenzimidazol-2-one has a molecular weight of 172.18 g/mol, XLogP of -0.75, 0 rotatable bonds, 4 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (3aS,7aR)-3a,7a-dihydroxy-1,3,4,5,6,7-hexahydrobenzimidazol-2-one is sourced from PubChem (CID 131053680), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).