5-methyl-1-methylidene-8-nitro-4,5,5a,6-tetrahydro-2,4-benzodiazepin-3-one

C11H13N3O3 — CID 149017842

IUPAC5-methyl-1-methylidene-8-nitro-4,5,5a,6-tetrahydro-2,4-benzodiazepin-3-one
SMILESC=C1NC(=O)NC(C)C2CC=C([N+](=O)[O-])C=C12
InChIInChI=1S/C11H13N3O3/c1-6-9-4-3-8(14(16)17)5-10(9)7(2)13-11(15)12-6/h3,5-6,9H,2,4H2,1H3,(H2,12,13,15)
InChIKeyQCWWIEAMLDMDCH-UHFFFAOYSA-N
MW235.24 g/mol
LogP1.31
Rot. Bonds1

About 5-methyl-1-methylidene-8-nitro-4,5,5a,6-tetrahydro-2,4-benzodiazepin-3-one

5-methyl-1-methylidene-8-nitro-4,5,5a,6-tetrahydro-2,4-benzodiazepin-3-one (PubChem CID 149017842) has the molecular formula C11H13N3O3 and a molecular weight of 235.24 g/mol. Its IUPAC name is 5-methyl-1-methylidene-8-nitro-4,5,5a,6-tetrahydro-2,4-benzodiazepin-3-one.

Molecular Properties

Compound Name5-methyl-1-methylidene-8-nitro-4,5,5a,6-tetrahydro-2,4-benzodiazepin-3-one
PubChem CID149017842
Molecular FormulaC11H13N3O3
Molecular Weight235.24 g/mol
Exact Mass235.10
IUPAC Name5-methyl-1-methylidene-8-nitro-4,5,5a,6-tetrahydro-2,4-benzodiazepin-3-one
SMILESC=C1NC(=O)NC(C)C2CC=C([N+](=O)[O-])C=C12
InChIInChI=1S/C11H13N3O3/c1-6-9-4-3-8(14(16)17)5-10(9)7(2)13-11(15)12-6/h3,5-6,9H,2,4H2,1H3,(H2,12,13,15)
InChIKeyQCWWIEAMLDMDCH-UHFFFAOYSA-N
XLogP1.31
TPSA84.27 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds1
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500235.24
LogP ≤ 51.31
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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 5-methyl-1-methylidene-8-nitro-4,5,5a,6-tetrahydro-2,4-benzodiazepin-3-one?
The IUPAC name of 5-methyl-1-methylidene-8-nitro-4,5,5a,6-tetrahydro-2,4-benzodiazepin-3-one (CID 149017842) is 5-methyl-1-methylidene-8-nitro-4,5,5a,6-tetrahydro-2,4-benzodiazepin-3-one.
What is the SMILES notation for 5-methyl-1-methylidene-8-nitro-4,5,5a,6-tetrahydro-2,4-benzodiazepin-3-one?
The canonical SMILES for 5-methyl-1-methylidene-8-nitro-4,5,5a,6-tetrahydro-2,4-benzodiazepin-3-one is C=C1NC(=O)NC(C)C2CC=C([N+](=O)[O-])C=C12.
What is the InChIKey of 5-methyl-1-methylidene-8-nitro-4,5,5a,6-tetrahydro-2,4-benzodiazepin-3-one?
The InChIKey is QCWWIEAMLDMDCH-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H13N3O3/c1-6-9-4-3-8(14(16)17)5-10(9)7(2)13-11(15)12-6/h3,5-6,9H,2,4H2,1H3,(H2,12,13,15).
What are the key properties of 5-methyl-1-methylidene-8-nitro-4,5,5a,6-tetrahydro-2,4-benzodiazepin-3-one?
5-methyl-1-methylidene-8-nitro-4,5,5a,6-tetrahydro-2,4-benzodiazepin-3-one has a molecular weight of 235.24 g/mol, XLogP of 1.31, 1 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 5-methyl-1-methylidene-8-nitro-4,5,5a,6-tetrahydro-2,4-benzodiazepin-3-one is sourced from PubChem (CID 149017842), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).