6-methyl-9-nitro-1,2,3,5-tetrahydro-4,1-benzoxazepine

C10H12N2O3 — CID 54011727

IUPAC6-methyl-9-nitro-1,2,3,5-tetrahydro-4,1-benzoxazepine
SMILESCc1ccc([N+](=O)[O-])c2c1COCCN2
InChIInChI=1S/C10H12N2O3/c1-7-2-3-9(12(13)14)10-8(7)6-15-5-4-11-10/h2-3,11H,4-6H2,1H3
InChIKeyKSVJOFBOVRWSRU-UHFFFAOYSA-N
MW208.22 g/mol
LogP1.85
Rot. Bonds1

About 6-methyl-9-nitro-1,2,3,5-tetrahydro-4,1-benzoxazepine

6-methyl-9-nitro-1,2,3,5-tetrahydro-4,1-benzoxazepine (PubChem CID 54011727) has the molecular formula C10H12N2O3 and a molecular weight of 208.22 g/mol. Its IUPAC name is 6-methyl-9-nitro-1,2,3,5-tetrahydro-4,1-benzoxazepine.

Molecular Properties

Compound Name6-methyl-9-nitro-1,2,3,5-tetrahydro-4,1-benzoxazepine
PubChem CID54011727
Molecular FormulaC10H12N2O3
Molecular Weight208.22 g/mol
Exact Mass208.08
IUPAC Name6-methyl-9-nitro-1,2,3,5-tetrahydro-4,1-benzoxazepine
SMILESCc1ccc([N+](=O)[O-])c2c1COCCN2
InChIInChI=1S/C10H12N2O3/c1-7-2-3-9(12(13)14)10-8(7)6-15-5-4-11-10/h2-3,11H,4-6H2,1H3
InChIKeyKSVJOFBOVRWSRU-UHFFFAOYSA-N
XLogP1.85
TPSA64.40 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds1
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500208.22
LogP ≤ 51.85
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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 6-methyl-9-nitro-1,2,3,5-tetrahydro-4,1-benzoxazepine?
The IUPAC name of 6-methyl-9-nitro-1,2,3,5-tetrahydro-4,1-benzoxazepine (CID 54011727) is 6-methyl-9-nitro-1,2,3,5-tetrahydro-4,1-benzoxazepine.
What is the SMILES notation for 6-methyl-9-nitro-1,2,3,5-tetrahydro-4,1-benzoxazepine?
The canonical SMILES for 6-methyl-9-nitro-1,2,3,5-tetrahydro-4,1-benzoxazepine is Cc1ccc([N+](=O)[O-])c2c1COCCN2.
What is the InChIKey of 6-methyl-9-nitro-1,2,3,5-tetrahydro-4,1-benzoxazepine?
The InChIKey is KSVJOFBOVRWSRU-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H12N2O3/c1-7-2-3-9(12(13)14)10-8(7)6-15-5-4-11-10/h2-3,11H,4-6H2,1H3.
What are the key properties of 6-methyl-9-nitro-1,2,3,5-tetrahydro-4,1-benzoxazepine?
6-methyl-9-nitro-1,2,3,5-tetrahydro-4,1-benzoxazepine has a molecular weight of 208.22 g/mol, XLogP of 1.85, 1 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 6-methyl-9-nitro-1,2,3,5-tetrahydro-4,1-benzoxazepine is sourced from PubChem (CID 54011727), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).