3-[2-(dimethylamino)ethyl]-6-nitro-1H-benzimidazol-2-one

C11H14N4O3 — CID 19811332

IUPAC3-[2-(dimethylamino)ethyl]-6-nitro-1H-benzimidazol-2-one
SMILESCN(C)CCn1c(=O)[nH]c2cc([N+](=O)[O-])ccc21
InChIInChI=1S/C11H14N4O3/c1-13(2)5-6-14-10-4-3-8(15(17)18)7-9(10)12-11(14)16/h3-4,7H,5-6H2,1-2H3,(H,12,16)
InChIKeyDDPDYGKYIJFQRP-UHFFFAOYSA-N
MW250.26 g/mol
LogP0.80
Rot. Bonds4

About 3-[2-(dimethylamino)ethyl]-6-nitro-1H-benzimidazol-2-one

3-[2-(dimethylamino)ethyl]-6-nitro-1H-benzimidazol-2-one (PubChem CID 19811332) has the molecular formula C11H14N4O3 and a molecular weight of 250.26 g/mol. Its IUPAC name is 3-[2-(dimethylamino)ethyl]-6-nitro-1H-benzimidazol-2-one.

Molecular Properties

Compound Name3-[2-(dimethylamino)ethyl]-6-nitro-1H-benzimidazol-2-one
PubChem CID19811332
Molecular FormulaC11H14N4O3
Molecular Weight250.26 g/mol
Exact Mass250.11
IUPAC Name3-[2-(dimethylamino)ethyl]-6-nitro-1H-benzimidazol-2-one
SMILESCN(C)CCn1c(=O)[nH]c2cc([N+](=O)[O-])ccc21
InChIInChI=1S/C11H14N4O3/c1-13(2)5-6-14-10-4-3-8(15(17)18)7-9(10)12-11(14)16/h3-4,7H,5-6H2,1-2H3,(H,12,16)
InChIKeyDDPDYGKYIJFQRP-UHFFFAOYSA-N
XLogP0.80
TPSA84.17 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500250.26
LogP ≤ 50.80
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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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Frequently Asked Questions

What is the IUPAC name of 3-[2-(dimethylamino)ethyl]-6-nitro-1H-benzimidazol-2-one?
The IUPAC name of 3-[2-(dimethylamino)ethyl]-6-nitro-1H-benzimidazol-2-one (CID 19811332) is 3-[2-(dimethylamino)ethyl]-6-nitro-1H-benzimidazol-2-one.
What is the SMILES notation for 3-[2-(dimethylamino)ethyl]-6-nitro-1H-benzimidazol-2-one?
The canonical SMILES for 3-[2-(dimethylamino)ethyl]-6-nitro-1H-benzimidazol-2-one is CN(C)CCn1c(=O)[nH]c2cc([N+](=O)[O-])ccc21.
What is the InChIKey of 3-[2-(dimethylamino)ethyl]-6-nitro-1H-benzimidazol-2-one?
The InChIKey is DDPDYGKYIJFQRP-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H14N4O3/c1-13(2)5-6-14-10-4-3-8(15(17)18)7-9(10)12-11(14)16/h3-4,7H,5-6H2,1-2H3,(H,12,16).
What are the key properties of 3-[2-(dimethylamino)ethyl]-6-nitro-1H-benzimidazol-2-one?
3-[2-(dimethylamino)ethyl]-6-nitro-1H-benzimidazol-2-one has a molecular weight of 250.26 g/mol, XLogP of 0.80, 4 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[2-(dimethylamino)ethyl]-6-nitro-1H-benzimidazol-2-one is sourced from PubChem (CID 19811332), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).