4-methyl-8-nitro-3,5-dihydro-1H-1,4-benzodiazepin-2-one

C10H11N3O3 — CID 67263833

IUPAC4-methyl-8-nitro-3,5-dihydro-1H-1,4-benzodiazepin-2-one
SMILESCN1CC(=O)Nc2cc([N+](=O)[O-])ccc2C1
InChIInChI=1S/C10H11N3O3/c1-12-5-7-2-3-8(13(15)16)4-9(7)11-10(14)6-12/h2-4H,5-6H2,1H3,(H,11,14)
InChIKeySEOZLKMQTFPMMA-UHFFFAOYSA-N
MW221.22 g/mol
LogP0.98
Rot. Bonds1

About 4-methyl-8-nitro-3,5-dihydro-1H-1,4-benzodiazepin-2-one

4-methyl-8-nitro-3,5-dihydro-1H-1,4-benzodiazepin-2-one (PubChem CID 67263833) has the molecular formula C10H11N3O3 and a molecular weight of 221.22 g/mol. Its IUPAC name is 4-methyl-8-nitro-3,5-dihydro-1H-1,4-benzodiazepin-2-one.

Molecular Properties

Compound Name4-methyl-8-nitro-3,5-dihydro-1H-1,4-benzodiazepin-2-one
PubChem CID67263833
Molecular FormulaC10H11N3O3
Molecular Weight221.22 g/mol
Exact Mass221.08
IUPAC Name4-methyl-8-nitro-3,5-dihydro-1H-1,4-benzodiazepin-2-one
SMILESCN1CC(=O)Nc2cc([N+](=O)[O-])ccc2C1
InChIInChI=1S/C10H11N3O3/c1-12-5-7-2-3-8(13(15)16)4-9(7)11-10(14)6-12/h2-4H,5-6H2,1H3,(H,11,14)
InChIKeySEOZLKMQTFPMMA-UHFFFAOYSA-N
XLogP0.98
TPSA75.48 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds1
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500221.22
LogP ≤ 50.98
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-1,3,4,5-tetrahydro-1-benzazepin-2-one
CID 4093214
3-methyl-6-nitro-1,4-dihydroquinazolin-2-one
CID 57415942
8-nitro-1,3,4,6-tetrahydro-1,6-benzodiazocine-2,5-dione
CID 5252616
6-nitro-2-propan-2-yl-1,3-dihydroindazole
CID 175069534
2-(deuteriomethyl)-5-nitro-1,3-dihydroisoindole
CID 121375479
4-[(2-amino-5-nitrophenyl)methyl]piperazine-2,6-dione
CID 66085784
(2R)-2-methyl-7-nitro-1,2,3,5-tetrahydro-1,5-benzodiazepin-4-one
CID 7060373
4-[[2-(ethylamino)-5-nitrophenyl]methyl]piperazine-2,6-dione
CID 66085787
11-methyl-2-nitro-10,12-dihydrobenzo[b][1,5]benzoxazocine
CID 11011050
1,1-dimethyl-8-nitro-4,5-dihydro-2H-2-benzazepin-3-one
CID 67264026
7-nitro-1,3-dihydro-1,4-benzodiazepin-2-one
CID 57156284
(2S)-2-methyl-7-nitro-1,2,3,4-tetrahydroquinoline
CID 129394828

Frequently Asked Questions

What is the IUPAC name of 4-methyl-8-nitro-3,5-dihydro-1H-1,4-benzodiazepin-2-one?
The IUPAC name of 4-methyl-8-nitro-3,5-dihydro-1H-1,4-benzodiazepin-2-one (CID 67263833) is 4-methyl-8-nitro-3,5-dihydro-1H-1,4-benzodiazepin-2-one.
What is the SMILES notation for 4-methyl-8-nitro-3,5-dihydro-1H-1,4-benzodiazepin-2-one?
The canonical SMILES for 4-methyl-8-nitro-3,5-dihydro-1H-1,4-benzodiazepin-2-one is CN1CC(=O)Nc2cc([N+](=O)[O-])ccc2C1.
What is the InChIKey of 4-methyl-8-nitro-3,5-dihydro-1H-1,4-benzodiazepin-2-one?
The InChIKey is SEOZLKMQTFPMMA-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H11N3O3/c1-12-5-7-2-3-8(13(15)16)4-9(7)11-10(14)6-12/h2-4H,5-6H2,1H3,(H,11,14).
What are the key properties of 4-methyl-8-nitro-3,5-dihydro-1H-1,4-benzodiazepin-2-one?
4-methyl-8-nitro-3,5-dihydro-1H-1,4-benzodiazepin-2-one has a molecular weight of 221.22 g/mol, XLogP of 0.98, 1 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-methyl-8-nitro-3,5-dihydro-1H-1,4-benzodiazepin-2-one is sourced from PubChem (CID 67263833), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).