3-(3-hydroxy-3-methylbutyl)-5-nitro-1-(oxan-4-ylmethyl)benzimidazol-2-one

C18H25N3O5 — CID 142478633

IUPAC3-(3-hydroxy-3-methylbutyl)-5-nitro-1-(oxan-4-ylmethyl)benzimidazol-2-one
SMILESCC(C)(O)CCn1c(=O)n(CC2CCOCC2)c2ccc([N+](=O)[O-])cc21
InChIInChI=1S/C18H25N3O5/c1-18(2,23)7-8-19-16-11-14(21(24)25)3-4-15(16)20(17(19)22)12-13-5-9-26-10-6-13/h3-4,11,13,23H,5-10,12H2,1-2H3
InChIKeyKHGKPOCSTCGKRF-UHFFFAOYSA-N
MW363.41 g/mol
LogP2.30
Rot. Bonds6

About 3-(3-hydroxy-3-methylbutyl)-5-nitro-1-(oxan-4-ylmethyl)benzimidazol-2-one

3-(3-hydroxy-3-methylbutyl)-5-nitro-1-(oxan-4-ylmethyl)benzimidazol-2-one (PubChem CID 142478633) has the molecular formula C18H25N3O5 and a molecular weight of 363.41 g/mol. Its IUPAC name is 3-(3-hydroxy-3-methylbutyl)-5-nitro-1-(oxan-4-ylmethyl)benzimidazol-2-one.

Molecular Properties

Compound Name3-(3-hydroxy-3-methylbutyl)-5-nitro-1-(oxan-4-ylmethyl)benzimidazol-2-one
PubChem CID142478633
Molecular FormulaC18H25N3O5
Molecular Weight363.41 g/mol
Exact Mass363.18
IUPAC Name3-(3-hydroxy-3-methylbutyl)-5-nitro-1-(oxan-4-ylmethyl)benzimidazol-2-one
SMILESCC(C)(O)CCn1c(=O)n(CC2CCOCC2)c2ccc([N+](=O)[O-])cc21
InChIInChI=1S/C18H25N3O5/c1-18(2,23)7-8-19-16-11-14(21(24)25)3-4-15(16)20(17(19)22)12-13-5-9-26-10-6-13/h3-4,11,13,23H,5-10,12H2,1-2H3
InChIKeyKHGKPOCSTCGKRF-UHFFFAOYSA-N
XLogP2.30
TPSA99.53 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500363.41
LogP ≤ 52.30
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Related Compounds

2-[3-(carboxymethyl)-5-nitro-2-oxobenzimidazol-1-yl]acetic acid
CID 50874383
1-(cyclopropylmethyl)-3-hydroxy-6-nitroquinolin-2-one
CID 142375006
5-nitro-1,3-bis(prop-2-ynyl)benzimidazol-2-one
CID 139085747
5-tert-butyl-3-(oxan-4-ylmethyl)-1,3-benzoxazol-2-one
CID 118259004
6-nitro-3-(oxetan-3-ylmethyl)-1H-benzimidazol-2-one
CID 167458392
N-(2-amino-2-oxoethyl)-N-[4-(diethylamino)phenyl]-2-[3-(3,3-dimethyl-2-oxobutyl)-5-nitro-2-oxobenzimidazol-1-yl]acetamide
CID 70179102
3,6-dinitro-9-[[(2R)-oxiran-2-yl]methyl]carbazole
CID 7038016
2-bromo-N-methyl-5-nitro-N-(oxan-4-ylmethyl)benzamide
CID 63712474
3-(2-morpholin-4-yl-2-oxoethyl)-5-nitro-1,3-benzoxazol-2-one
CID 35353500
(2-methyl-5-nitrophenyl)-[4-(oxolan-3-ylmethyl)piperazin-1-yl]methanone
CID 71977422
5-nitro-2-[1-(oxan-4-ylmethyl)pyrazol-4-yl]benzonitrile
CID 171663204
5-nitro-3-[3-(5-nitro-2-oxo-1,3-benzoxazol-3-yl)propyl]-1,3-benzoxazol-2-one
CID 86964767

Frequently Asked Questions

What is the IUPAC name of 3-(3-hydroxy-3-methylbutyl)-5-nitro-1-(oxan-4-ylmethyl)benzimidazol-2-one?
The IUPAC name of 3-(3-hydroxy-3-methylbutyl)-5-nitro-1-(oxan-4-ylmethyl)benzimidazol-2-one (CID 142478633) is 3-(3-hydroxy-3-methylbutyl)-5-nitro-1-(oxan-4-ylmethyl)benzimidazol-2-one.
What is the SMILES notation for 3-(3-hydroxy-3-methylbutyl)-5-nitro-1-(oxan-4-ylmethyl)benzimidazol-2-one?
The canonical SMILES for 3-(3-hydroxy-3-methylbutyl)-5-nitro-1-(oxan-4-ylmethyl)benzimidazol-2-one is CC(C)(O)CCn1c(=O)n(CC2CCOCC2)c2ccc([N+](=O)[O-])cc21.
What is the InChIKey of 3-(3-hydroxy-3-methylbutyl)-5-nitro-1-(oxan-4-ylmethyl)benzimidazol-2-one?
The InChIKey is KHGKPOCSTCGKRF-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H25N3O5/c1-18(2,23)7-8-19-16-11-14(21(24)25)3-4-15(16)20(17(19)22)12-13-5-9-26-10-6-13/h3-4,11,13,23H,5-10,12H2,1-2H3.
What are the key properties of 3-(3-hydroxy-3-methylbutyl)-5-nitro-1-(oxan-4-ylmethyl)benzimidazol-2-one?
3-(3-hydroxy-3-methylbutyl)-5-nitro-1-(oxan-4-ylmethyl)benzimidazol-2-one has a molecular weight of 363.41 g/mol, XLogP of 2.30, 6 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(3-hydroxy-3-methylbutyl)-5-nitro-1-(oxan-4-ylmethyl)benzimidazol-2-one is sourced from PubChem (CID 142478633), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).