5-methyl-1,3-dihydrobenzimidazol-2-one;5-methyl-6-nitro-1,3-dihydrobenzimidazol-2-one

C16H15N5O4 — CID 158575172

IUPAC5-methyl-1,3-dihydrobenzimidazol-2-one;5-methyl-6-nitro-1,3-dihydrobenzimidazol-2-one
SMILESCc1cc2[nH]c(=O)[nH]c2cc1[N+](=O)[O-].Cc1ccc2[nH]c(=O)[nH]c2c1
InChIInChI=1S/C8H7N3O3.C8H8N2O/c1-4-2-5-6(10-8(12)9-5)3-7(4)11(13)14;1-5-2-3-6-7(4-5)10-8(11)9-6/h2-3H,1H3,(H2,9,10,12);2-4H,1H3,(H2,9,10,11)
InChIKeyHSOLWMYIMXSOHN-UHFFFAOYSA-N
MW341.33 g/mol
LogP2.24
Rot. Bonds1

About 5-methyl-1,3-dihydrobenzimidazol-2-one;5-methyl-6-nitro-1,3-dihydrobenzimidazol-2-one

5-methyl-1,3-dihydrobenzimidazol-2-one;5-methyl-6-nitro-1,3-dihydrobenzimidazol-2-one (PubChem CID 158575172) has the molecular formula C16H15N5O4 and a molecular weight of 341.33 g/mol. Its IUPAC name is 5-methyl-1,3-dihydrobenzimidazol-2-one;5-methyl-6-nitro-1,3-dihydrobenzimidazol-2-one.

Molecular Properties

Compound Name5-methyl-1,3-dihydrobenzimidazol-2-one;5-methyl-6-nitro-1,3-dihydrobenzimidazol-2-one
PubChem CID158575172
Molecular FormulaC16H15N5O4
Molecular Weight341.33 g/mol
Exact Mass341.11
IUPAC Name5-methyl-1,3-dihydrobenzimidazol-2-one;5-methyl-6-nitro-1,3-dihydrobenzimidazol-2-one
SMILESCc1cc2[nH]c(=O)[nH]c2cc1[N+](=O)[O-].Cc1ccc2[nH]c(=O)[nH]c2c1
InChIInChI=1S/C8H7N3O3.C8H8N2O/c1-4-2-5-6(10-8(12)9-5)3-7(4)11(13)14;1-5-2-3-6-7(4-5)10-8(11)9-6/h2-3H,1H3,(H2,9,10,12);2-4H,1H3,(H2,9,10,11)
InChIKeyHSOLWMYIMXSOHN-UHFFFAOYSA-N
XLogP2.24
TPSA140.44 Ų
H-Bond Donors4
H-Bond Acceptors4
Rotatable Bonds1
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500341.33
LogP ≤ 52.24
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 104

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

ethane;5-methyl-1,3-dihydrobenzimidazol-2-one
CID 90978639
5-(hydroxyamino)-1,3-dihydrobenzimidazol-2-one;(5-methyl-2-nitrophenyl)azanide;yttrium
CID 155694023
1,4-dimethyl-2-nitrobenzene
CID 20849377
5-chloro-6-nitro-1,3-dihydrobenzimidazol-2-one
CID 14566226
6-methyl-1,4-dihydroquinoxaline-2,3-dione;molecular hydrogen
CID 145445057
6-nitro-2-oxo-1,3-dihydrobenzimidazole-5-carboxylic acid
CID 22707612
5-(2-chloro-5-methylphenyl)-1,3-dihydrobenzimidazol-2-one
CID 122656499
5-[amino-(2,4-dimethylphenyl)methyl]-1,3-dihydrobenzimidazol-2-one
CID 43186829
5-methyl-2,4-dinitrobenzenethiol
CID 58962383
4-methyl-2-nitrophenolate
CID 6989903
2-chloro-5-methyl-6-nitro-1H-benzimidazole
CID 137189736
1,4-dimethyl-2-nitrobenzene;1,2,3,4,5-pentafluoro-6-methylbenzene
CID 90772529

Frequently Asked Questions

What is the IUPAC name of 5-methyl-1,3-dihydrobenzimidazol-2-one;5-methyl-6-nitro-1,3-dihydrobenzimidazol-2-one?
The IUPAC name of 5-methyl-1,3-dihydrobenzimidazol-2-one;5-methyl-6-nitro-1,3-dihydrobenzimidazol-2-one (CID 158575172) is 5-methyl-1,3-dihydrobenzimidazol-2-one;5-methyl-6-nitro-1,3-dihydrobenzimidazol-2-one.
What is the SMILES notation for 5-methyl-1,3-dihydrobenzimidazol-2-one;5-methyl-6-nitro-1,3-dihydrobenzimidazol-2-one?
The canonical SMILES for 5-methyl-1,3-dihydrobenzimidazol-2-one;5-methyl-6-nitro-1,3-dihydrobenzimidazol-2-one is Cc1cc2[nH]c(=O)[nH]c2cc1[N+](=O)[O-].Cc1ccc2[nH]c(=O)[nH]c2c1.
What is the InChIKey of 5-methyl-1,3-dihydrobenzimidazol-2-one;5-methyl-6-nitro-1,3-dihydrobenzimidazol-2-one?
The InChIKey is HSOLWMYIMXSOHN-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H7N3O3.C8H8N2O/c1-4-2-5-6(10-8(12)9-5)3-7(4)11(13)14;1-5-2-3-6-7(4-5)10-8(11)9-6/h2-3H,1H3,(H2,9,10,12);2-4H,1H3,(H2,9,10,11).
What are the key properties of 5-methyl-1,3-dihydrobenzimidazol-2-one;5-methyl-6-nitro-1,3-dihydrobenzimidazol-2-one?
5-methyl-1,3-dihydrobenzimidazol-2-one;5-methyl-6-nitro-1,3-dihydrobenzimidazol-2-one has a molecular weight of 341.33 g/mol, XLogP of 2.24, 1 rotatable bonds, 4 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 5-methyl-1,3-dihydrobenzimidazol-2-one;5-methyl-6-nitro-1,3-dihydrobenzimidazol-2-one is sourced from PubChem (CID 158575172), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).