(2S,3S)-2,3-dimethyl-9-nitro-1,2,3,4-tetrahydro-1,4-benzodiazepin-5-one

C11H13N3O3 — CID 10376769

IUPAC(2S,3S)-2,3-dimethyl-9-nitro-1,2,3,4-tetrahydro-1,4-benzodiazepin-5-one
SMILESC[C@@H]1NC(=O)c2cccc([N+](=O)[O-])c2N[C@H]1C
InChIInChI=1S/C11H13N3O3/c1-6-7(2)13-11(15)8-4-3-5-9(14(16)17)10(8)12-6/h3-7,12H,1-2H3,(H,13,15)/t6-,7-/m0/s1
InChIKeyXJKKLNWBJDLZTP-BQBZGAKWSA-N
MW235.24 g/mol
LogP1.53
Rot. Bonds1

About (2S,3S)-2,3-dimethyl-9-nitro-1,2,3,4-tetrahydro-1,4-benzodiazepin-5-one

(2S,3S)-2,3-dimethyl-9-nitro-1,2,3,4-tetrahydro-1,4-benzodiazepin-5-one (PubChem CID 10376769) has the molecular formula C11H13N3O3 and a molecular weight of 235.24 g/mol. Its IUPAC name is (2S,3S)-2,3-dimethyl-9-nitro-1,2,3,4-tetrahydro-1,4-benzodiazepin-5-one.

Molecular Properties

Compound Name(2S,3S)-2,3-dimethyl-9-nitro-1,2,3,4-tetrahydro-1,4-benzodiazepin-5-one
PubChem CID10376769
Molecular FormulaC11H13N3O3
Molecular Weight235.24 g/mol
Exact Mass235.10
IUPAC Name(2S,3S)-2,3-dimethyl-9-nitro-1,2,3,4-tetrahydro-1,4-benzodiazepin-5-one
SMILESC[C@@H]1NC(=O)c2cccc([N+](=O)[O-])c2N[C@H]1C
InChIInChI=1S/C11H13N3O3/c1-6-7(2)13-11(15)8-4-3-5-9(14(16)17)10(8)12-6/h3-7,12H,1-2H3,(H,13,15)/t6-,7-/m0/s1
InChIKeyXJKKLNWBJDLZTP-BQBZGAKWSA-N
XLogP1.53
TPSA84.27 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds1
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500235.24
LogP ≤ 51.53
H-Bond Donors ≤ 52
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

2,3,4-trimethyl-9-nitro-2,3-dihydro-1H-1,4-benzodiazepin-5-one
CID 59946266
3,5-dimethyl-9-nitro-2,3-dihydro-1H-1,4-benzodiazepine
CID 135526954
4-nitroisoindole-1,3-dione
CID 11779
(3S)-3-[(1S)-1-hydroxyethyl]-9-nitro-3,4-dihydro-2H-1,4-benzoxazepin-5-one
CID 139581336
3-methyl-5-nitro-3,4-dihydro-2H-naphthalen-1-one
CID 22719036
anthracene-9,10-dione;1,2-dinitrobenzene
CID 174782436
2-bromo-7-nitro-2,3-dihydro-1H-indole
CID 18519584
(5S,6S)-5,6-dimethylpiperazine-2,3-dione
CID 162361681
3-(2-methyl-3-nitrophenyl)pyrrole-2,5-dione
CID 106694913
trimethyl-(4-nitro-3-oxo-1,2-dihydroisoindol-1-yl)azanium
CID 174655042
2,3-dimethyl-4-(3-methylbut-2-enyl)-9-nitro-1,2,3,5-tetrahydro-1,4-benzodiazepine
CID 70224124
2-chloro-7-nitro-2,3-dihydro-1H-indole
CID 86253542

Frequently Asked Questions

What is the IUPAC name of (2S,3S)-2,3-dimethyl-9-nitro-1,2,3,4-tetrahydro-1,4-benzodiazepin-5-one?
The IUPAC name of (2S,3S)-2,3-dimethyl-9-nitro-1,2,3,4-tetrahydro-1,4-benzodiazepin-5-one (CID 10376769) is (2S,3S)-2,3-dimethyl-9-nitro-1,2,3,4-tetrahydro-1,4-benzodiazepin-5-one.
What is the SMILES notation for (2S,3S)-2,3-dimethyl-9-nitro-1,2,3,4-tetrahydro-1,4-benzodiazepin-5-one?
The canonical SMILES for (2S,3S)-2,3-dimethyl-9-nitro-1,2,3,4-tetrahydro-1,4-benzodiazepin-5-one is C[C@@H]1NC(=O)c2cccc([N+](=O)[O-])c2N[C@H]1C.
What is the InChIKey of (2S,3S)-2,3-dimethyl-9-nitro-1,2,3,4-tetrahydro-1,4-benzodiazepin-5-one?
The InChIKey is XJKKLNWBJDLZTP-BQBZGAKWSA-N. The full InChI is InChI=1S/C11H13N3O3/c1-6-7(2)13-11(15)8-4-3-5-9(14(16)17)10(8)12-6/h3-7,12H,1-2H3,(H,13,15)/t6-,7-/m0/s1.
What are the key properties of (2S,3S)-2,3-dimethyl-9-nitro-1,2,3,4-tetrahydro-1,4-benzodiazepin-5-one?
(2S,3S)-2,3-dimethyl-9-nitro-1,2,3,4-tetrahydro-1,4-benzodiazepin-5-one has a molecular weight of 235.24 g/mol, XLogP of 1.53, 1 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (2S,3S)-2,3-dimethyl-9-nitro-1,2,3,4-tetrahydro-1,4-benzodiazepin-5-one is sourced from PubChem (CID 10376769), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).