3,5-dimethyl-7-nitro-1,4-benzodiazepin-2-one

C11H9N3O3 — CID 54117831

IUPAC3,5-dimethyl-7-nitro-1,4-benzodiazepin-2-one
SMILESCc1nc(C)c2cc([N+](=O)[O-])ccc2nc1=O
InChIInChI=1S/C11H9N3O3/c1-6-9-5-8(14(16)17)3-4-10(9)13-11(15)7(2)12-6/h3-5H,1-2H3
InChIKeyNLPBMIGECVYXLM-UHFFFAOYSA-N
MW231.21 g/mol
LogP1.52
Rot. Bonds1

About 3,5-dimethyl-7-nitro-1,4-benzodiazepin-2-one

3,5-dimethyl-7-nitro-1,4-benzodiazepin-2-one (PubChem CID 54117831) has the molecular formula C11H9N3O3 and a molecular weight of 231.21 g/mol. Its IUPAC name is 3,5-dimethyl-7-nitro-1,4-benzodiazepin-2-one.

Molecular Properties

Compound Name3,5-dimethyl-7-nitro-1,4-benzodiazepin-2-one
PubChem CID54117831
Molecular FormulaC11H9N3O3
Molecular Weight231.21 g/mol
Exact Mass231.06
IUPAC Name3,5-dimethyl-7-nitro-1,4-benzodiazepin-2-one
SMILESCc1nc(C)c2cc([N+](=O)[O-])ccc2nc1=O
InChIInChI=1S/C11H9N3O3/c1-6-9-5-8(14(16)17)3-4-10(9)13-11(15)7(2)12-6/h3-5H,1-2H3
InChIKeyNLPBMIGECVYXLM-UHFFFAOYSA-N
XLogP1.52
TPSA85.99 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds1
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500231.21
LogP ≤ 51.52
H-Bond Donors ≤ 50
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 3,5-dimethyl-7-nitro-1,4-benzodiazepin-2-one?
The IUPAC name of 3,5-dimethyl-7-nitro-1,4-benzodiazepin-2-one (CID 54117831) is 3,5-dimethyl-7-nitro-1,4-benzodiazepin-2-one.
What is the SMILES notation for 3,5-dimethyl-7-nitro-1,4-benzodiazepin-2-one?
The canonical SMILES for 3,5-dimethyl-7-nitro-1,4-benzodiazepin-2-one is Cc1nc(C)c2cc([N+](=O)[O-])ccc2nc1=O.
What is the InChIKey of 3,5-dimethyl-7-nitro-1,4-benzodiazepin-2-one?
The InChIKey is NLPBMIGECVYXLM-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H9N3O3/c1-6-9-5-8(14(16)17)3-4-10(9)13-11(15)7(2)12-6/h3-5H,1-2H3.
What are the key properties of 3,5-dimethyl-7-nitro-1,4-benzodiazepin-2-one?
3,5-dimethyl-7-nitro-1,4-benzodiazepin-2-one has a molecular weight of 231.21 g/mol, XLogP of 1.52, 1 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3,5-dimethyl-7-nitro-1,4-benzodiazepin-2-one is sourced from PubChem (CID 54117831), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).