2-methyl-9-nitro-1,11b-dihydropyrazolo[1,5-d][1,4]benzoxazepin-5-one

C12H11N3O4 — CID 71520775

IUPAC2-methyl-9-nitro-1,11b-dihydropyrazolo[1,5-d][1,4]benzoxazepin-5-one
SMILESCC1=NN2C(=O)COc3cc([N+](=O)[O-])ccc3C2C1
InChIInChI=1S/C12H11N3O4/c1-7-4-10-9-3-2-8(15(17)18)5-11(9)19-6-12(16)14(10)13-7/h2-3,5,10H,4,6H2,1H3
InChIKeySRHBDOAFJPZYDE-UHFFFAOYSA-N
MW261.24 g/mol
LogP1.64
Rot. Bonds1

About 2-methyl-9-nitro-1,11b-dihydropyrazolo[1,5-d][1,4]benzoxazepin-5-one

2-methyl-9-nitro-1,11b-dihydropyrazolo[1,5-d][1,4]benzoxazepin-5-one (PubChem CID 71520775) has the molecular formula C12H11N3O4 and a molecular weight of 261.24 g/mol. Its IUPAC name is 2-methyl-9-nitro-1,11b-dihydropyrazolo[1,5-d][1,4]benzoxazepin-5-one.

Molecular Properties

Compound Name2-methyl-9-nitro-1,11b-dihydropyrazolo[1,5-d][1,4]benzoxazepin-5-one
PubChem CID71520775
Molecular FormulaC12H11N3O4
Molecular Weight261.24 g/mol
Exact Mass261.07
IUPAC Name2-methyl-9-nitro-1,11b-dihydropyrazolo[1,5-d][1,4]benzoxazepin-5-one
SMILESCC1=NN2C(=O)COc3cc([N+](=O)[O-])ccc3C2C1
InChIInChI=1S/C12H11N3O4/c1-7-4-10-9-3-2-8(15(17)18)5-11(9)19-6-12(16)14(10)13-7/h2-3,5,10H,4,6H2,1H3
InChIKeySRHBDOAFJPZYDE-UHFFFAOYSA-N
XLogP1.64
TPSA85.04 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds1
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500261.24
LogP ≤ 51.64
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 2-methyl-9-nitro-1,11b-dihydropyrazolo[1,5-d][1,4]benzoxazepin-5-one?
The IUPAC name of 2-methyl-9-nitro-1,11b-dihydropyrazolo[1,5-d][1,4]benzoxazepin-5-one (CID 71520775) is 2-methyl-9-nitro-1,11b-dihydropyrazolo[1,5-d][1,4]benzoxazepin-5-one.
What is the SMILES notation for 2-methyl-9-nitro-1,11b-dihydropyrazolo[1,5-d][1,4]benzoxazepin-5-one?
The canonical SMILES for 2-methyl-9-nitro-1,11b-dihydropyrazolo[1,5-d][1,4]benzoxazepin-5-one is CC1=NN2C(=O)COc3cc([N+](=O)[O-])ccc3C2C1.
What is the InChIKey of 2-methyl-9-nitro-1,11b-dihydropyrazolo[1,5-d][1,4]benzoxazepin-5-one?
The InChIKey is SRHBDOAFJPZYDE-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H11N3O4/c1-7-4-10-9-3-2-8(15(17)18)5-11(9)19-6-12(16)14(10)13-7/h2-3,5,10H,4,6H2,1H3.
What are the key properties of 2-methyl-9-nitro-1,11b-dihydropyrazolo[1,5-d][1,4]benzoxazepin-5-one?
2-methyl-9-nitro-1,11b-dihydropyrazolo[1,5-d][1,4]benzoxazepin-5-one has a molecular weight of 261.24 g/mol, XLogP of 1.64, 1 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-methyl-9-nitro-1,11b-dihydropyrazolo[1,5-d][1,4]benzoxazepin-5-one is sourced from PubChem (CID 71520775), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).