(6aS)-2-chloro-8-methylidene-4-nitro-5,6a,7,9-tetrahydropyrrolo[2,1-c][1,4]benzodiazepine-6,11-dione

C13H10ClN3O4 — CID 10063842

IUPAC(6aS)-2-chloro-8-methylidene-4-nitro-5,6a,7,9-tetrahydropyrrolo[2,1-c][1,4]benzodiazepine-6,11-dione
SMILESC=C1C[C@H]2C(=O)Nc3c(cc(Cl)cc3[N+](=O)[O-])C(=O)N2C1
InChIInChI=1S/C13H10ClN3O4/c1-6-2-10-12(18)15-11-8(13(19)16(10)5-6)3-7(14)4-9(11)17(20)21/h3-4,10H,1-2,5H2,(H,15,18)/t10-/m0/s1
InChIKeyRWBBXKRRPQJPKX-JTQLQIEISA-N
MW307.69 g/mol
LogP1.97
Rot. Bonds1

About (6aS)-2-chloro-8-methylidene-4-nitro-5,6a,7,9-tetrahydropyrrolo[2,1-c][1,4]benzodiazepine-6,11-dione

(6aS)-2-chloro-8-methylidene-4-nitro-5,6a,7,9-tetrahydropyrrolo[2,1-c][1,4]benzodiazepine-6,11-dione (PubChem CID 10063842) has the molecular formula C13H10ClN3O4 and a molecular weight of 307.69 g/mol. Its IUPAC name is (6aS)-2-chloro-8-methylidene-4-nitro-5,6a,7,9-tetrahydropyrrolo[2,1-c][1,4]benzodiazepine-6,11-dione.

Molecular Properties

Compound Name(6aS)-2-chloro-8-methylidene-4-nitro-5,6a,7,9-tetrahydropyrrolo[2,1-c][1,4]benzodiazepine-6,11-dione
PubChem CID10063842
Molecular FormulaC13H10ClN3O4
Molecular Weight307.69 g/mol
Exact Mass307.04
IUPAC Name(6aS)-2-chloro-8-methylidene-4-nitro-5,6a,7,9-tetrahydropyrrolo[2,1-c][1,4]benzodiazepine-6,11-dione
SMILESC=C1C[C@H]2C(=O)Nc3c(cc(Cl)cc3[N+](=O)[O-])C(=O)N2C1
InChIInChI=1S/C13H10ClN3O4/c1-6-2-10-12(18)15-11-8(13(19)16(10)5-6)3-7(14)4-9(11)17(20)21/h3-4,10H,1-2,5H2,(H,15,18)/t10-/m0/s1
InChIKeyRWBBXKRRPQJPKX-JTQLQIEISA-N
XLogP1.97
TPSA92.55 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds1
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500307.69
LogP ≤ 51.97
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'isolated_alkene', 'substructure': 'N/A'}, {'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Related Compounds

3-(5-chloro-7-nitro-3-oxo-1H-isoindol-2-yl)piperidine-2,6-dione
CID 170161171
3-[3-[[(6aS)-2-methoxy-8-methylidene-6,11-dioxo-5,6a,7,9-tetrahydropyrrolo[2,1-c][1,4]benzodiazepin-3-yl]oxy]propoxy]-2-methoxy-8-methylidene-5,6a,7,9-tetrahydropyrrolo[2,1-c][1,4]benzodiazepine-6,11-dione
CID 89082279
(6aS,8R)-2-chloro-8-hydroxy-4-methyl-6a,7,8,9-tetrahydro-5H-pyrrolo[2,1-c][1,4]benzodiazepine-6,11-dione
CID 122560587
(3S)-7-chloro-3-methyl-5-nitro-3,4-dihydro-2H-1,4-benzoxazine
CID 15341393
(2R)-6-chloro-2-methyl-8-nitro-4H-1,4-benzoxazin-3-one
CID 11701494
6-chloro-8-nitro-2,3-dihydrochromen-4-one
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5-chloro-3,3-dimethyl-7-nitro-1,2-dihydroindole
CID 82473617
3-(6-hydroxy-7-nitro-3-oxo-1H-isoindol-2-yl)piperidine-2,6-dione
CID 172602345
4-chloro-2,6-dinitrophenolate
CID 36690453
2-[(3R)-2,6-dioxopiperidin-3-yl]-4-nitroisoindole-1,3-dione
CID 20581734
6-chloro-2-cyclohexyl-5-nitro-3H-isoindol-1-one
CID 164568147
(6aR,8S)-8-amino-3-chloro-5,6a,7,8,9,10-hexahydropyrido[2,1-c][1,4]benzodiazepine-6,12-dione
CID 163154833

Frequently Asked Questions

What is the IUPAC name of (6aS)-2-chloro-8-methylidene-4-nitro-5,6a,7,9-tetrahydropyrrolo[2,1-c][1,4]benzodiazepine-6,11-dione?
The IUPAC name of (6aS)-2-chloro-8-methylidene-4-nitro-5,6a,7,9-tetrahydropyrrolo[2,1-c][1,4]benzodiazepine-6,11-dione (CID 10063842) is (6aS)-2-chloro-8-methylidene-4-nitro-5,6a,7,9-tetrahydropyrrolo[2,1-c][1,4]benzodiazepine-6,11-dione.
What is the SMILES notation for (6aS)-2-chloro-8-methylidene-4-nitro-5,6a,7,9-tetrahydropyrrolo[2,1-c][1,4]benzodiazepine-6,11-dione?
The canonical SMILES for (6aS)-2-chloro-8-methylidene-4-nitro-5,6a,7,9-tetrahydropyrrolo[2,1-c][1,4]benzodiazepine-6,11-dione is C=C1C[C@H]2C(=O)Nc3c(cc(Cl)cc3[N+](=O)[O-])C(=O)N2C1.
What is the InChIKey of (6aS)-2-chloro-8-methylidene-4-nitro-5,6a,7,9-tetrahydropyrrolo[2,1-c][1,4]benzodiazepine-6,11-dione?
The InChIKey is RWBBXKRRPQJPKX-JTQLQIEISA-N. The full InChI is InChI=1S/C13H10ClN3O4/c1-6-2-10-12(18)15-11-8(13(19)16(10)5-6)3-7(14)4-9(11)17(20)21/h3-4,10H,1-2,5H2,(H,15,18)/t10-/m0/s1.
What are the key properties of (6aS)-2-chloro-8-methylidene-4-nitro-5,6a,7,9-tetrahydropyrrolo[2,1-c][1,4]benzodiazepine-6,11-dione?
(6aS)-2-chloro-8-methylidene-4-nitro-5,6a,7,9-tetrahydropyrrolo[2,1-c][1,4]benzodiazepine-6,11-dione has a molecular weight of 307.69 g/mol, XLogP of 1.97, 1 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (6aS)-2-chloro-8-methylidene-4-nitro-5,6a,7,9-tetrahydropyrrolo[2,1-c][1,4]benzodiazepine-6,11-dione is sourced from PubChem (CID 10063842), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).