5-amino-1,3-dihydrobenzimidazol-2-one;1-methyl-4-(3-nitrophenyl)piperazine

C18H22N6O3 — CID 154810266

IUPAC5-amino-1,3-dihydrobenzimidazol-2-one;1-methyl-4-(3-nitrophenyl)piperazine
SMILESCN1CCN(c2cccc([N+](=O)[O-])c2)CC1.Nc1ccc2[nH]c(=O)[nH]c2c1
InChIInChI=1S/C11H15N3O2.C7H7N3O/c1-12-5-7-13(8-6-12)10-3-2-4-11(9-10)14(15)16;8-4-1-2-5-6(3-4)10-7(11)9-5/h2-4,9H,5-8H2,1H3;1-3H,8H2,(H2,9,10,11)
InChIKeyBYTARZOXEPWXBZ-UHFFFAOYSA-N
MW370.41 g/mol
LogP1.78
Rot. Bonds2

About 5-amino-1,3-dihydrobenzimidazol-2-one;1-methyl-4-(3-nitrophenyl)piperazine

5-amino-1,3-dihydrobenzimidazol-2-one;1-methyl-4-(3-nitrophenyl)piperazine (PubChem CID 154810266) has the molecular formula C18H22N6O3 and a molecular weight of 370.41 g/mol. Its IUPAC name is 5-amino-1,3-dihydrobenzimidazol-2-one;1-methyl-4-(3-nitrophenyl)piperazine.

Molecular Properties

Compound Name5-amino-1,3-dihydrobenzimidazol-2-one;1-methyl-4-(3-nitrophenyl)piperazine
PubChem CID154810266
Molecular FormulaC18H22N6O3
Molecular Weight370.41 g/mol
Exact Mass370.18
IUPAC Name5-amino-1,3-dihydrobenzimidazol-2-one;1-methyl-4-(3-nitrophenyl)piperazine
SMILESCN1CCN(c2cccc([N+](=O)[O-])c2)CC1.Nc1ccc2[nH]c(=O)[nH]c2c1
InChIInChI=1S/C11H15N3O2.C7H7N3O/c1-12-5-7-13(8-6-12)10-3-2-4-11(9-10)14(15)16;8-4-1-2-5-6(3-4)10-7(11)9-5/h2-4,9H,5-8H2,1H3;1-3H,8H2,(H2,9,10,11)
InChIKeyBYTARZOXEPWXBZ-UHFFFAOYSA-N
XLogP1.78
TPSA124.29 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds2
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500370.41
LogP ≤ 51.78
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 5-amino-1,3-dihydrobenzimidazol-2-one;1-methyl-4-(3-nitrophenyl)piperazine?
The IUPAC name of 5-amino-1,3-dihydrobenzimidazol-2-one;1-methyl-4-(3-nitrophenyl)piperazine (CID 154810266) is 5-amino-1,3-dihydrobenzimidazol-2-one;1-methyl-4-(3-nitrophenyl)piperazine.
What is the SMILES notation for 5-amino-1,3-dihydrobenzimidazol-2-one;1-methyl-4-(3-nitrophenyl)piperazine?
The canonical SMILES for 5-amino-1,3-dihydrobenzimidazol-2-one;1-methyl-4-(3-nitrophenyl)piperazine is CN1CCN(c2cccc([N+](=O)[O-])c2)CC1.Nc1ccc2[nH]c(=O)[nH]c2c1.
What is the InChIKey of 5-amino-1,3-dihydrobenzimidazol-2-one;1-methyl-4-(3-nitrophenyl)piperazine?
The InChIKey is BYTARZOXEPWXBZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H15N3O2.C7H7N3O/c1-12-5-7-13(8-6-12)10-3-2-4-11(9-10)14(15)16;8-4-1-2-5-6(3-4)10-7(11)9-5/h2-4,9H,5-8H2,1H3;1-3H,8H2,(H2,9,10,11).
What are the key properties of 5-amino-1,3-dihydrobenzimidazol-2-one;1-methyl-4-(3-nitrophenyl)piperazine?
5-amino-1,3-dihydrobenzimidazol-2-one;1-methyl-4-(3-nitrophenyl)piperazine has a molecular weight of 370.41 g/mol, XLogP of 1.78, 2 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 5-amino-1,3-dihydrobenzimidazol-2-one;1-methyl-4-(3-nitrophenyl)piperazine is sourced from PubChem (CID 154810266), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).