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

C13H17N3O3 — CID 44613532

IUPAC4-methyl-7-nitro-1-propyl-4,5-dihydro-3H-1,5-benzodiazepin-2-one
SMILESCCCN1C(=O)CC(C)Nc2cc([N+](=O)[O-])ccc21
InChIInChI=1S/C13H17N3O3/c1-3-6-15-12-5-4-10(16(18)19)8-11(12)14-9(2)7-13(15)17/h4-5,8-9,14H,3,6-7H2,1-2H3
InChIKeyBMJMKNNIUAXPLA-UHFFFAOYSA-N
MW263.30 g/mol
LogP2.54
Rot. Bonds3

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

4-methyl-7-nitro-1-propyl-4,5-dihydro-3H-1,5-benzodiazepin-2-one (PubChem CID 44613532) has the molecular formula C13H17N3O3 and a molecular weight of 263.30 g/mol. Its IUPAC name is 4-methyl-7-nitro-1-propyl-4,5-dihydro-3H-1,5-benzodiazepin-2-one.

Molecular Properties

Compound Name4-methyl-7-nitro-1-propyl-4,5-dihydro-3H-1,5-benzodiazepin-2-one
PubChem CID44613532
Molecular FormulaC13H17N3O3
Molecular Weight263.30 g/mol
Exact Mass263.13
IUPAC Name4-methyl-7-nitro-1-propyl-4,5-dihydro-3H-1,5-benzodiazepin-2-one
SMILESCCCN1C(=O)CC(C)Nc2cc([N+](=O)[O-])ccc21
InChIInChI=1S/C13H17N3O3/c1-3-6-15-12-5-4-10(16(18)19)8-11(12)14-9(2)7-13(15)17/h4-5,8-9,14H,3,6-7H2,1-2H3
InChIKeyBMJMKNNIUAXPLA-UHFFFAOYSA-N
XLogP2.54
TPSA75.48 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500263.30
LogP ≤ 52.54
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

(4S)-1,4-dimethyl-7-nitro-4,5-dihydro-3H-1,5-benzodiazepin-2-one
CID 7070787
(2R)-2-methyl-7-nitro-1,2,3,5-tetrahydro-1,5-benzodiazepin-4-one
CID 7060373
(2S)-2-methyl-7-nitro-1,2,3,4-tetrahydroquinoline
CID 129394828
(3S)-3-methyl-7-nitro-3,4-dihydro-2H-isoquinolin-1-one
CID 10798306
2-butyl-6-nitro-2,3-dihydro-1H-indole
CID 151493892
(3'aR,5S)-7'-nitro-1-propylspiro[1,3-diazinane-5,4'-2,3,3a,5-tetrahydro-1H-pyrrolo[1,2-a]quinoline]-2,4,6-trione
CID 11894433
6-nitro-1-propyl-4H-3,1-benzoxazin-2-one;1-propyl-4H-3,1-benzoxazin-2-one
CID 162092028
(4aR,5R)-8-nitro-1'-propylspiro[1,2,3,4,4a,6-hexahydrobenzo[c]quinolizine-5,5'-1,3-diazinane]-2',4',6'-trione
CID 11895193
8-nitro-1'-propylspiro[1,2,3,4,4a,6-hexahydrobenzo[c]quinolizine-5,5'-1,3-diazinane]-2',4',6'-trione
CID 5298254
6-nitro-1-[3-(propylamino)propyl]-3,4-dihydroquinolin-2-one
CID 61387942
(3aS)-7-nitro-2,3,3a,5-tetrahydro-1H-pyrrolo[1,2-a]quinoxalin-4-one
CID 11075312
(4aR,5S)-8-nitro-1'-propyl-2'-sulfanylidenespiro[1,2,3,4,4a,6-hexahydrobenzo[c]quinolizine-5,5'-1,3-diazinane]-4',6'-dione
CID 40941117

Frequently Asked Questions

What is the IUPAC name of 4-methyl-7-nitro-1-propyl-4,5-dihydro-3H-1,5-benzodiazepin-2-one?
The IUPAC name of 4-methyl-7-nitro-1-propyl-4,5-dihydro-3H-1,5-benzodiazepin-2-one (CID 44613532) is 4-methyl-7-nitro-1-propyl-4,5-dihydro-3H-1,5-benzodiazepin-2-one.
What is the SMILES notation for 4-methyl-7-nitro-1-propyl-4,5-dihydro-3H-1,5-benzodiazepin-2-one?
The canonical SMILES for 4-methyl-7-nitro-1-propyl-4,5-dihydro-3H-1,5-benzodiazepin-2-one is CCCN1C(=O)CC(C)Nc2cc([N+](=O)[O-])ccc21.
What is the InChIKey of 4-methyl-7-nitro-1-propyl-4,5-dihydro-3H-1,5-benzodiazepin-2-one?
The InChIKey is BMJMKNNIUAXPLA-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H17N3O3/c1-3-6-15-12-5-4-10(16(18)19)8-11(12)14-9(2)7-13(15)17/h4-5,8-9,14H,3,6-7H2,1-2H3.
What are the key properties of 4-methyl-7-nitro-1-propyl-4,5-dihydro-3H-1,5-benzodiazepin-2-one?
4-methyl-7-nitro-1-propyl-4,5-dihydro-3H-1,5-benzodiazepin-2-one has a molecular weight of 263.30 g/mol, XLogP of 2.54, 3 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-methyl-7-nitro-1-propyl-4,5-dihydro-3H-1,5-benzodiazepin-2-one is sourced from PubChem (CID 44613532), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).