4-methyl-9-nitro-1,3-dihydro-1,5-benzodiazepin-2-one

C10H9N3O3 — CID 5175238

IUPAC4-methyl-9-nitro-1,3-dihydro-1,5-benzodiazepin-2-one
SMILESCC1=Nc2cccc([N+](=O)[O-])c2NC(=O)C1
InChIInChI=1S/C10H9N3O3/c1-6-5-9(14)12-10-7(11-6)3-2-4-8(10)13(15)16/h2-4H,5H2,1H3,(H,12,14)
InChIKeyQXJIZBSAEXMJRQ-UHFFFAOYSA-N
MW219.20 g/mol
LogP2.03
Rot. Bonds1

About 4-methyl-9-nitro-1,3-dihydro-1,5-benzodiazepin-2-one

4-methyl-9-nitro-1,3-dihydro-1,5-benzodiazepin-2-one (PubChem CID 5175238) has the molecular formula C10H9N3O3 and a molecular weight of 219.20 g/mol. Its IUPAC name is 4-methyl-9-nitro-1,3-dihydro-1,5-benzodiazepin-2-one.

Molecular Properties

Compound Name4-methyl-9-nitro-1,3-dihydro-1,5-benzodiazepin-2-one
PubChem CID5175238
Molecular FormulaC10H9N3O3
Molecular Weight219.20 g/mol
Exact Mass219.06
IUPAC Name4-methyl-9-nitro-1,3-dihydro-1,5-benzodiazepin-2-one
SMILESCC1=Nc2cccc([N+](=O)[O-])c2NC(=O)C1
InChIInChI=1S/C10H9N3O3/c1-6-5-9(14)12-10-7(11-6)3-2-4-8(10)13(15)16/h2-4H,5H2,1H3,(H,12,14)
InChIKeyQXJIZBSAEXMJRQ-UHFFFAOYSA-N
XLogP2.03
TPSA84.60 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds1
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500219.20
LogP ≤ 52.03
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 4-methyl-9-nitro-1,3-dihydro-1,5-benzodiazepin-2-one?
The IUPAC name of 4-methyl-9-nitro-1,3-dihydro-1,5-benzodiazepin-2-one (CID 5175238) is 4-methyl-9-nitro-1,3-dihydro-1,5-benzodiazepin-2-one.
What is the SMILES notation for 4-methyl-9-nitro-1,3-dihydro-1,5-benzodiazepin-2-one?
The canonical SMILES for 4-methyl-9-nitro-1,3-dihydro-1,5-benzodiazepin-2-one is CC1=Nc2cccc([N+](=O)[O-])c2NC(=O)C1.
What is the InChIKey of 4-methyl-9-nitro-1,3-dihydro-1,5-benzodiazepin-2-one?
The InChIKey is QXJIZBSAEXMJRQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H9N3O3/c1-6-5-9(14)12-10-7(11-6)3-2-4-8(10)13(15)16/h2-4H,5H2,1H3,(H,12,14).
What are the key properties of 4-methyl-9-nitro-1,3-dihydro-1,5-benzodiazepin-2-one?
4-methyl-9-nitro-1,3-dihydro-1,5-benzodiazepin-2-one has a molecular weight of 219.20 g/mol, XLogP of 2.03, 1 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-methyl-9-nitro-1,3-dihydro-1,5-benzodiazepin-2-one is sourced from PubChem (CID 5175238), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).