7-nitro-1,3-dihydro-1,4-benzodiazepin-2-one

C9H7N3O3 — CID 57156284

IUPAC7-nitro-1,3-dihydro-1,4-benzodiazepin-2-one
SMILESO=C1CN=Cc2cc([N+](=O)[O-])ccc2N1
InChIInChI=1S/C9H7N3O3/c13-9-5-10-4-6-3-7(12(14)15)1-2-8(6)11-9/h1-4H,5H2,(H,11,13)
InChIKeyMWMVHBLUUODJBO-UHFFFAOYSA-N
MW205.17 g/mol
LogP0.97
Rot. Bonds1

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

7-nitro-1,3-dihydro-1,4-benzodiazepin-2-one (PubChem CID 57156284) has the molecular formula C9H7N3O3 and a molecular weight of 205.17 g/mol. Its IUPAC name is 7-nitro-1,3-dihydro-1,4-benzodiazepin-2-one.

Molecular Properties

Compound Name7-nitro-1,3-dihydro-1,4-benzodiazepin-2-one
PubChem CID57156284
Molecular FormulaC9H7N3O3
Molecular Weight205.17 g/mol
Exact Mass205.05
IUPAC Name7-nitro-1,3-dihydro-1,4-benzodiazepin-2-one
SMILESO=C1CN=Cc2cc([N+](=O)[O-])ccc2N1
InChIInChI=1S/C9H7N3O3/c13-9-5-10-4-6-3-7(12(14)15)1-2-8(6)11-9/h1-4H,5H2,(H,11,13)
InChIKeyMWMVHBLUUODJBO-UHFFFAOYSA-N
XLogP0.97
TPSA84.60 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds1
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500205.17
LogP ≤ 50.97
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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Related Compounds

8-nitro-1,3,4,6-tetrahydro-1,6-benzodiazocine-2,5-dione
CID 5252616
7-nitro-5-phenyl-1,3-dihydro-1,4-benzodiazepin-2-one
CID 4506
Nitrazepam sodium
CID 176507617
7-nitro-5-(2-nitrophenyl)-1,3-dihydro-1,4-benzodiazepin-2-one
CID 23276342
8-nitro-2,4-dihydroimidazo[1,2-a][1,4]benzodiazepin-1-one
CID 91496260
5-(2-chlorophenyl)-7-nitro-1,3-dihydro-1,4-benzodiazepin-2-one
CID 87845370
(2R)-2-methyl-7-nitro-1,2,3,5-tetrahydro-1,5-benzodiazepin-4-one
CID 7060373
4-methyl-8-nitro-3,5-dihydro-1H-1,4-benzodiazepin-2-one
CID 67263833
8-nitro-1,3,4,5-tetrahydro-1-benzazepin-2-one
CID 4093214
5-cyclohexa-1,3-dien-1-yl-7-nitro-1,3-dihydro-1,4-benzodiazepin-2-one
CID 154097128
3-methyl-6-nitro-1,4-dihydroquinazolin-2-one
CID 57415942
5-nitro-1,2-dihydroindol-2-ylium
CID 176723883

Frequently Asked Questions

What is the IUPAC name of 7-nitro-1,3-dihydro-1,4-benzodiazepin-2-one?
The IUPAC name of 7-nitro-1,3-dihydro-1,4-benzodiazepin-2-one (CID 57156284) is 7-nitro-1,3-dihydro-1,4-benzodiazepin-2-one.
What is the SMILES notation for 7-nitro-1,3-dihydro-1,4-benzodiazepin-2-one?
The canonical SMILES for 7-nitro-1,3-dihydro-1,4-benzodiazepin-2-one is O=C1CN=Cc2cc([N+](=O)[O-])ccc2N1.
What is the InChIKey of 7-nitro-1,3-dihydro-1,4-benzodiazepin-2-one?
The InChIKey is MWMVHBLUUODJBO-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H7N3O3/c13-9-5-10-4-6-3-7(12(14)15)1-2-8(6)11-9/h1-4H,5H2,(H,11,13).
What are the key properties of 7-nitro-1,3-dihydro-1,4-benzodiazepin-2-one?
7-nitro-1,3-dihydro-1,4-benzodiazepin-2-one has a molecular weight of 205.17 g/mol, XLogP of 0.97, 1 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 7-nitro-1,3-dihydro-1,4-benzodiazepin-2-one is sourced from PubChem (CID 57156284), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).