ethane;6-hydroxy-2-methoxy-5-methyl-8-methylidene-3-nitroso-6,6a,7,9-tetrahydropyrrolo[2,1-c][1,4]benzodiazepin-11-one

C17H23N3O4 — CID 176698435

About ethane;6-hydroxy-2-methoxy-5-methyl-8-methylidene-3-nitroso-6,6a,7,9-tetrahydropyrrolo[2,1-c][1,4]benzodiazepin-11-one

ethane;6-hydroxy-2-methoxy-5-methyl-8-methylidene-3-nitroso-6,6a,7,9-tetrahydropyrrolo[2,1-c][1,4]benzodiazepin-11-one (PubChem CID 176698435) has the molecular formula C17H23N3O4 and a molecular weight of 333.39 g/mol. Its IUPAC name is ethane;6-hydroxy-2-methoxy-5-methyl-8-methylidene-3-nitroso-6,6a,7,9-tetrahydropyrrolo[2,1-c][1,4]benzodiazepin-11-one.

Molecular Properties

• Compound Name: ethane;6-hydroxy-2-methoxy-5-methyl-8-methylidene-3-nitroso-6,6a,7,9-tetrahydropyrrolo[2,1-c][1,4]benzodiazepin-11-one
• PubChem CID: 176698435
• Molecular Formula: C17H23N3O4
• Molecular Weight: 333.39 g/mol
• Exact Mass: 333.17
• IUPAC Name: ethane;6-hydroxy-2-methoxy-5-methyl-8-methylidene-3-nitroso-6,6a,7,9-tetrahydropyrrolo[2,1-c][1,4]benzodiazepin-11-one
• SMILES: C=C1CC2C(O)N(C)c3cc(N=O)c(OC)cc3C(=O)N2C1.CC
• InChI: InChI=1S/C15H17N3O4.C2H6/c1-8-4-12-15(20)17(2)11-6-10(16-21)13(22-3)5-9(11)14(19)18(12)7-8;1-2/h5-6,12,15,20H,1,4,7H2,2-3H3;1-2H3
• InChIKey: WHCNCAVCXBJNLF-UHFFFAOYSA-N
• XLogP: 2.66
• TPSA: 82.44 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 6
• Rotatable Bonds: 2
• Heavy Atoms: 24
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	333.39
LogP ≤ 5	2.66
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	6

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'anil_di_alk_C(246)', 'substructure': 'N/A'}, {'alert_name': 'isolated_alkene', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of ethane;6-hydroxy-2-methoxy-5-methyl-8-methylidene-3-nitroso-6,6a,7,9-tetrahydropyrrolo[2,1-c][1,4]benzodiazepin-11-one?

The IUPAC name of ethane;6-hydroxy-2-methoxy-5-methyl-8-methylidene-3-nitroso-6,6a,7,9-tetrahydropyrrolo[2,1-c][1,4]benzodiazepin-11-one (CID 176698435) is ethane;6-hydroxy-2-methoxy-5-methyl-8-methylidene-3-nitroso-6,6a,7,9-tetrahydropyrrolo[2,1-c][1,4]benzodiazepin-11-one.

What is the SMILES notation for ethane;6-hydroxy-2-methoxy-5-methyl-8-methylidene-3-nitroso-6,6a,7,9-tetrahydropyrrolo[2,1-c][1,4]benzodiazepin-11-one?

The canonical SMILES for ethane;6-hydroxy-2-methoxy-5-methyl-8-methylidene-3-nitroso-6,6a,7,9-tetrahydropyrrolo[2,1-c][1,4]benzodiazepin-11-one is C=C1CC2C(O)N(C)c3cc(N=O)c(OC)cc3C(=O)N2C1.CC.

What is the InChIKey of ethane;6-hydroxy-2-methoxy-5-methyl-8-methylidene-3-nitroso-6,6a,7,9-tetrahydropyrrolo[2,1-c][1,4]benzodiazepin-11-one?

The InChIKey is WHCNCAVCXBJNLF-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H17N3O4.C2H6/c1-8-4-12-15(20)17(2)11-6-10(16-21)13(22-3)5-9(11)14(19)18(12)7-8;1-2/h5-6,12,15,20H,1,4,7H2,2-3H3;1-2H3.

What are the key properties of ethane;6-hydroxy-2-methoxy-5-methyl-8-methylidene-3-nitroso-6,6a,7,9-tetrahydropyrrolo[2,1-c][1,4]benzodiazepin-11-one?

ethane;6-hydroxy-2-methoxy-5-methyl-8-methylidene-3-nitroso-6,6a,7,9-tetrahydropyrrolo[2,1-c][1,4]benzodiazepin-11-one has a molecular weight of 333.39 g/mol, XLogP of 2.66, 2 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for ethane;6-hydroxy-2-methoxy-5-methyl-8-methylidene-3-nitroso-6,6a,7,9-tetrahydropyrrolo[2,1-c][1,4]benzodiazepin-11-one is sourced from PubChem (CID 176698435), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).