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

C14H15N3O5 — CID 2838368

IUPAC1,5-diacetyl-2-methyl-7-nitro-2,3-dihydro-1,5-benzodiazepin-4-one
SMILESCC(=O)N1C(=O)CC(C)N(C(C)=O)c2ccc([N+](=O)[O-])cc21
InChIInChI=1S/C14H15N3O5/c1-8-6-14(20)16(10(3)19)13-7-11(17(21)22)4-5-12(13)15(8)9(2)18/h4-5,7-8H,6H2,1-3H3
InChIKeyKBXQKTSZOCALKF-UHFFFAOYSA-N
MW305.29 g/mol
LogP1.62
Rot. Bonds1

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

1,5-diacetyl-2-methyl-7-nitro-2,3-dihydro-1,5-benzodiazepin-4-one (PubChem CID 2838368) has the molecular formula C14H15N3O5 and a molecular weight of 305.29 g/mol. Its IUPAC name is 1,5-diacetyl-2-methyl-7-nitro-2,3-dihydro-1,5-benzodiazepin-4-one.

Molecular Properties

Compound Name1,5-diacetyl-2-methyl-7-nitro-2,3-dihydro-1,5-benzodiazepin-4-one
PubChem CID2838368
Molecular FormulaC14H15N3O5
Molecular Weight305.29 g/mol
Exact Mass305.10
IUPAC Name1,5-diacetyl-2-methyl-7-nitro-2,3-dihydro-1,5-benzodiazepin-4-one
SMILESCC(=O)N1C(=O)CC(C)N(C(C)=O)c2ccc([N+](=O)[O-])cc21
InChIInChI=1S/C14H15N3O5/c1-8-6-14(20)16(10(3)19)13-7-11(17(21)22)4-5-12(13)15(8)9(2)18/h4-5,7-8H,6H2,1-3H3
InChIKeyKBXQKTSZOCALKF-UHFFFAOYSA-N
XLogP1.62
TPSA100.83 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds1
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500305.29
LogP ≤ 51.62
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 1,5-diacetyl-2-methyl-7-nitro-2,3-dihydro-1,5-benzodiazepin-4-one?
The IUPAC name of 1,5-diacetyl-2-methyl-7-nitro-2,3-dihydro-1,5-benzodiazepin-4-one (CID 2838368) is 1,5-diacetyl-2-methyl-7-nitro-2,3-dihydro-1,5-benzodiazepin-4-one.
What is the SMILES notation for 1,5-diacetyl-2-methyl-7-nitro-2,3-dihydro-1,5-benzodiazepin-4-one?
The canonical SMILES for 1,5-diacetyl-2-methyl-7-nitro-2,3-dihydro-1,5-benzodiazepin-4-one is CC(=O)N1C(=O)CC(C)N(C(C)=O)c2ccc([N+](=O)[O-])cc21.
What is the InChIKey of 1,5-diacetyl-2-methyl-7-nitro-2,3-dihydro-1,5-benzodiazepin-4-one?
The InChIKey is KBXQKTSZOCALKF-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H15N3O5/c1-8-6-14(20)16(10(3)19)13-7-11(17(21)22)4-5-12(13)15(8)9(2)18/h4-5,7-8H,6H2,1-3H3.
What are the key properties of 1,5-diacetyl-2-methyl-7-nitro-2,3-dihydro-1,5-benzodiazepin-4-one?
1,5-diacetyl-2-methyl-7-nitro-2,3-dihydro-1,5-benzodiazepin-4-one has a molecular weight of 305.29 g/mol, XLogP of 1.62, 1 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1,5-diacetyl-2-methyl-7-nitro-2,3-dihydro-1,5-benzodiazepin-4-one is sourced from PubChem (CID 2838368), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).