8-methyl-5-(4-nitrophenyl)-3,7,8,9-tetrahydrodioxolo[3,4-h][2,3]benzodiazepine

C17H15N3O4 — CID 19040696

IUPAC8-methyl-5-(4-nitrophenyl)-3,7,8,9-tetrahydrodioxolo[3,4-h][2,3]benzodiazepine
SMILESCC1Cc2cc3c(cc2C(c2ccc([N+](=O)[O-])cc2)=NN1)COO3
InChIInChI=1S/C17H15N3O4/c1-10-6-12-8-16-13(9-23-24-16)7-15(12)17(19-18-10)11-2-4-14(5-3-11)20(21)22/h2-5,7-8,10,18H,6,9H2,1H3
InChIKeyYCKROPDEHUHFIV-UHFFFAOYSA-N
MW325.32 g/mol
LogP2.71
Rot. Bonds2

About 8-methyl-5-(4-nitrophenyl)-3,7,8,9-tetrahydrodioxolo[3,4-h][2,3]benzodiazepine

8-methyl-5-(4-nitrophenyl)-3,7,8,9-tetrahydrodioxolo[3,4-h][2,3]benzodiazepine (PubChem CID 19040696) has the molecular formula C17H15N3O4 and a molecular weight of 325.32 g/mol. Its IUPAC name is 8-methyl-5-(4-nitrophenyl)-3,7,8,9-tetrahydrodioxolo[3,4-h][2,3]benzodiazepine.

Molecular Properties

Compound Name8-methyl-5-(4-nitrophenyl)-3,7,8,9-tetrahydrodioxolo[3,4-h][2,3]benzodiazepine
PubChem CID19040696
Molecular FormulaC17H15N3O4
Molecular Weight325.32 g/mol
Exact Mass325.11
IUPAC Name8-methyl-5-(4-nitrophenyl)-3,7,8,9-tetrahydrodioxolo[3,4-h][2,3]benzodiazepine
SMILESCC1Cc2cc3c(cc2C(c2ccc([N+](=O)[O-])cc2)=NN1)COO3
InChIInChI=1S/C17H15N3O4/c1-10-6-12-8-16-13(9-23-24-16)7-15(12)17(19-18-10)11-2-4-14(5-3-11)20(21)22/h2-5,7-8,10,18H,6,9H2,1H3
InChIKeyYCKROPDEHUHFIV-UHFFFAOYSA-N
XLogP2.71
TPSA85.99 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds2
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500325.32
LogP ≤ 52.71
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 8-methyl-5-(4-nitrophenyl)-3,7,8,9-tetrahydrodioxolo[3,4-h][2,3]benzodiazepine?
The IUPAC name of 8-methyl-5-(4-nitrophenyl)-3,7,8,9-tetrahydrodioxolo[3,4-h][2,3]benzodiazepine (CID 19040696) is 8-methyl-5-(4-nitrophenyl)-3,7,8,9-tetrahydrodioxolo[3,4-h][2,3]benzodiazepine.
What is the SMILES notation for 8-methyl-5-(4-nitrophenyl)-3,7,8,9-tetrahydrodioxolo[3,4-h][2,3]benzodiazepine?
The canonical SMILES for 8-methyl-5-(4-nitrophenyl)-3,7,8,9-tetrahydrodioxolo[3,4-h][2,3]benzodiazepine is CC1Cc2cc3c(cc2C(c2ccc([N+](=O)[O-])cc2)=NN1)COO3.
What is the InChIKey of 8-methyl-5-(4-nitrophenyl)-3,7,8,9-tetrahydrodioxolo[3,4-h][2,3]benzodiazepine?
The InChIKey is YCKROPDEHUHFIV-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H15N3O4/c1-10-6-12-8-16-13(9-23-24-16)7-15(12)17(19-18-10)11-2-4-14(5-3-11)20(21)22/h2-5,7-8,10,18H,6,9H2,1H3.
What are the key properties of 8-methyl-5-(4-nitrophenyl)-3,7,8,9-tetrahydrodioxolo[3,4-h][2,3]benzodiazepine?
8-methyl-5-(4-nitrophenyl)-3,7,8,9-tetrahydrodioxolo[3,4-h][2,3]benzodiazepine has a molecular weight of 325.32 g/mol, XLogP of 2.71, 2 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 8-methyl-5-(4-nitrophenyl)-3,7,8,9-tetrahydrodioxolo[3,4-h][2,3]benzodiazepine is sourced from PubChem (CID 19040696), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).