(4S)-1,4-dimethyl-7-nitro-4,5-dihydro-3H-1,5-benzodiazepin-2-one

C11H13N3O3 — CID 7070787

IUPAC(4S)-1,4-dimethyl-7-nitro-4,5-dihydro-3H-1,5-benzodiazepin-2-one
SMILESC[C@H]1CC(=O)N(C)c2ccc([N+](=O)[O-])cc2N1
InChIInChI=1S/C11H13N3O3/c1-7-5-11(15)13(2)10-4-3-8(14(16)17)6-9(10)12-7/h3-4,6-7,12H,5H2,1-2H3/t7-/m0/s1
InChIKeyAMDPZJLNUGMMFC-ZETCQYMHSA-N
MW235.24 g/mol
LogP1.76
Rot. Bonds1

About (4S)-1,4-dimethyl-7-nitro-4,5-dihydro-3H-1,5-benzodiazepin-2-one

(4S)-1,4-dimethyl-7-nitro-4,5-dihydro-3H-1,5-benzodiazepin-2-one (PubChem CID 7070787) has the molecular formula C11H13N3O3 and a molecular weight of 235.24 g/mol. Its IUPAC name is (4S)-1,4-dimethyl-7-nitro-4,5-dihydro-3H-1,5-benzodiazepin-2-one.

Molecular Properties

Compound Name(4S)-1,4-dimethyl-7-nitro-4,5-dihydro-3H-1,5-benzodiazepin-2-one
PubChem CID7070787
Molecular FormulaC11H13N3O3
Molecular Weight235.24 g/mol
Exact Mass235.10
IUPAC Name(4S)-1,4-dimethyl-7-nitro-4,5-dihydro-3H-1,5-benzodiazepin-2-one
SMILESC[C@H]1CC(=O)N(C)c2ccc([N+](=O)[O-])cc2N1
InChIInChI=1S/C11H13N3O3/c1-7-5-11(15)13(2)10-4-3-8(14(16)17)6-9(10)12-7/h3-4,6-7,12H,5H2,1-2H3/t7-/m0/s1
InChIKeyAMDPZJLNUGMMFC-ZETCQYMHSA-N
XLogP1.76
TPSA75.48 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds1
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500235.24
LogP ≤ 51.76
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

4-methyl-7-nitro-1-propyl-4,5-dihydro-3H-1,5-benzodiazepin-2-one
CID 44613532
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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
(3aS)-7-nitro-2,3,3a,5-tetrahydro-1H-pyrrolo[1,2-a]quinoxalin-4-one
CID 11075312
4-nitro-1,8-diazatricyclo[6.2.2.02,7]dodeca-2(7),3,5-triene
CID 600712
1-methyl-6-nitro-2,3-dihydroindazole
CID 67278398
(4R)-5-acetyl-4-methyl-7-nitro-3,4-dihydro-1H-1,5-benzodiazepin-2-one
CID 40541667
5,10-dimethyl-2,8-dinitrophenophosphazinine
CID 71370251
3-(2-methoxy-4-nitrophenyl)imidazolidine-2,4-dione
CID 107842288
2-(3,5-dimethylpiperazin-1-yl)-5-nitroaniline
CID 171982408
2-(4-methyl-2,6-dioxopiperidin-1-yl)-4-nitrobenzoic acid
CID 63110711

Frequently Asked Questions

What is the IUPAC name of (4S)-1,4-dimethyl-7-nitro-4,5-dihydro-3H-1,5-benzodiazepin-2-one?
The IUPAC name of (4S)-1,4-dimethyl-7-nitro-4,5-dihydro-3H-1,5-benzodiazepin-2-one (CID 7070787) is (4S)-1,4-dimethyl-7-nitro-4,5-dihydro-3H-1,5-benzodiazepin-2-one.
What is the SMILES notation for (4S)-1,4-dimethyl-7-nitro-4,5-dihydro-3H-1,5-benzodiazepin-2-one?
The canonical SMILES for (4S)-1,4-dimethyl-7-nitro-4,5-dihydro-3H-1,5-benzodiazepin-2-one is C[C@H]1CC(=O)N(C)c2ccc([N+](=O)[O-])cc2N1.
What is the InChIKey of (4S)-1,4-dimethyl-7-nitro-4,5-dihydro-3H-1,5-benzodiazepin-2-one?
The InChIKey is AMDPZJLNUGMMFC-ZETCQYMHSA-N. The full InChI is InChI=1S/C11H13N3O3/c1-7-5-11(15)13(2)10-4-3-8(14(16)17)6-9(10)12-7/h3-4,6-7,12H,5H2,1-2H3/t7-/m0/s1.
What are the key properties of (4S)-1,4-dimethyl-7-nitro-4,5-dihydro-3H-1,5-benzodiazepin-2-one?
(4S)-1,4-dimethyl-7-nitro-4,5-dihydro-3H-1,5-benzodiazepin-2-one has a molecular weight of 235.24 g/mol, XLogP of 1.76, 1 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (4S)-1,4-dimethyl-7-nitro-4,5-dihydro-3H-1,5-benzodiazepin-2-one is sourced from PubChem (CID 7070787), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).