2-methyl-7-nitro-1,2,3,5-tetrahydro-1,5-benzodiazepin-4-one

C10H11N3O3 — CID 3114918

IUPAC2-methyl-7-nitro-1,2,3,5-tetrahydro-1,5-benzodiazepin-4-one
SMILESCC1CC(=O)Nc2cc([N+](=O)[O-])ccc2N1
InChIInChI=1S/C10H11N3O3/c1-6-4-10(14)12-9-5-7(13(15)16)2-3-8(9)11-6/h2-3,5-6,11H,4H2,1H3,(H,12,14)
InChIKeyKIXSJWROHBXXPD-UHFFFAOYSA-N
MW221.22 g/mol
LogP1.74
Rot. Bonds1

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

2-methyl-7-nitro-1,2,3,5-tetrahydro-1,5-benzodiazepin-4-one (PubChem CID 3114918) has the molecular formula C10H11N3O3 and a molecular weight of 221.22 g/mol. Its IUPAC name is 2-methyl-7-nitro-1,2,3,5-tetrahydro-1,5-benzodiazepin-4-one.

Molecular Properties

Compound Name2-methyl-7-nitro-1,2,3,5-tetrahydro-1,5-benzodiazepin-4-one
PubChem CID3114918
Molecular FormulaC10H11N3O3
Molecular Weight221.22 g/mol
Exact Mass221.08
IUPAC Name2-methyl-7-nitro-1,2,3,5-tetrahydro-1,5-benzodiazepin-4-one
SMILESCC1CC(=O)Nc2cc([N+](=O)[O-])ccc2N1
InChIInChI=1S/C10H11N3O3/c1-6-4-10(14)12-9-5-7(13(15)16)2-3-8(9)11-6/h2-3,5-6,11H,4H2,1H3,(H,12,14)
InChIKeyKIXSJWROHBXXPD-UHFFFAOYSA-N
XLogP1.74
TPSA84.27 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds1
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500221.22
LogP ≤ 51.74
H-Bond Donors ≤ 52
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 2-methyl-7-nitro-1,2,3,5-tetrahydro-1,5-benzodiazepin-4-one?
The IUPAC name of 2-methyl-7-nitro-1,2,3,5-tetrahydro-1,5-benzodiazepin-4-one (CID 3114918) is 2-methyl-7-nitro-1,2,3,5-tetrahydro-1,5-benzodiazepin-4-one.
What is the SMILES notation for 2-methyl-7-nitro-1,2,3,5-tetrahydro-1,5-benzodiazepin-4-one?
The canonical SMILES for 2-methyl-7-nitro-1,2,3,5-tetrahydro-1,5-benzodiazepin-4-one is CC1CC(=O)Nc2cc([N+](=O)[O-])ccc2N1.
What is the InChIKey of 2-methyl-7-nitro-1,2,3,5-tetrahydro-1,5-benzodiazepin-4-one?
The InChIKey is KIXSJWROHBXXPD-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H11N3O3/c1-6-4-10(14)12-9-5-7(13(15)16)2-3-8(9)11-6/h2-3,5-6,11H,4H2,1H3,(H,12,14).
What are the key properties of 2-methyl-7-nitro-1,2,3,5-tetrahydro-1,5-benzodiazepin-4-one?
2-methyl-7-nitro-1,2,3,5-tetrahydro-1,5-benzodiazepin-4-one has a molecular weight of 221.22 g/mol, XLogP of 1.74, 1 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-methyl-7-nitro-1,2,3,5-tetrahydro-1,5-benzodiazepin-4-one is sourced from PubChem (CID 3114918), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).