3-methyl-7-nitro-1,4-benzodiazepin-2-one

C10H7N3O3 — CID 54061398

IUPAC3-methyl-7-nitro-1,4-benzodiazepin-2-one
SMILESCc1ncc2cc([N+](=O)[O-])ccc2nc1=O
InChIInChI=1S/C10H7N3O3/c1-6-10(14)12-9-3-2-8(13(15)16)4-7(9)5-11-6/h2-5H,1H3
InChIKeyLZYWCEINRTUOCL-UHFFFAOYSA-N
MW217.18 g/mol
LogP1.21
Rot. Bonds1

About 3-methyl-7-nitro-1,4-benzodiazepin-2-one

3-methyl-7-nitro-1,4-benzodiazepin-2-one (PubChem CID 54061398) has the molecular formula C10H7N3O3 and a molecular weight of 217.18 g/mol. Its IUPAC name is 3-methyl-7-nitro-1,4-benzodiazepin-2-one.

Molecular Properties

Compound Name3-methyl-7-nitro-1,4-benzodiazepin-2-one
PubChem CID54061398
Molecular FormulaC10H7N3O3
Molecular Weight217.18 g/mol
Exact Mass217.05
IUPAC Name3-methyl-7-nitro-1,4-benzodiazepin-2-one
SMILESCc1ncc2cc([N+](=O)[O-])ccc2nc1=O
InChIInChI=1S/C10H7N3O3/c1-6-10(14)12-9-3-2-8(13(15)16)4-7(9)5-11-6/h2-5H,1H3
InChIKeyLZYWCEINRTUOCL-UHFFFAOYSA-N
XLogP1.21
TPSA85.99 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds1
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500217.18
LogP ≤ 51.21
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-methyl-7-nitro-1,4-benzodiazepin-2-one?
The IUPAC name of 3-methyl-7-nitro-1,4-benzodiazepin-2-one (CID 54061398) is 3-methyl-7-nitro-1,4-benzodiazepin-2-one.
What is the SMILES notation for 3-methyl-7-nitro-1,4-benzodiazepin-2-one?
The canonical SMILES for 3-methyl-7-nitro-1,4-benzodiazepin-2-one is Cc1ncc2cc([N+](=O)[O-])ccc2nc1=O.
What is the InChIKey of 3-methyl-7-nitro-1,4-benzodiazepin-2-one?
The InChIKey is LZYWCEINRTUOCL-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H7N3O3/c1-6-10(14)12-9-3-2-8(13(15)16)4-7(9)5-11-6/h2-5H,1H3.
What are the key properties of 3-methyl-7-nitro-1,4-benzodiazepin-2-one?
3-methyl-7-nitro-1,4-benzodiazepin-2-one has a molecular weight of 217.18 g/mol, XLogP of 1.21, 1 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-methyl-7-nitro-1,4-benzodiazepin-2-one is sourced from PubChem (CID 54061398), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).