3-[8-methyl-5-(4-nitrophenyl)-8,9-dihydro-3H-dioxolo[3,4-h][2,3]benzodiazepin-7-yl]-3-oxopropanenitrile

C20H16N4O5 — CID 19040697

IUPAC3-[8-methyl-5-(4-nitrophenyl)-8,9-dihydro-3H-dioxolo[3,4-h][2,3]benzodiazepin-7-yl]-3-oxopropanenitrile
SMILESCC1Cc2cc3c(cc2C(c2ccc([N+](=O)[O-])cc2)=NN1C(=O)CC#N)COO3
InChIInChI=1S/C20H16N4O5/c1-12-8-14-10-18-15(11-28-29-18)9-17(14)20(22-23(12)19(25)6-7-21)13-2-4-16(5-3-13)24(26)27/h2-5,9-10,12H,6,8,11H2,1H3
InChIKeySTSKKRRJAKMJAL-UHFFFAOYSA-N
MW392.37 g/mol
LogP2.86
Rot. Bonds3

About 3-[8-methyl-5-(4-nitrophenyl)-8,9-dihydro-3H-dioxolo[3,4-h][2,3]benzodiazepin-7-yl]-3-oxopropanenitrile

3-[8-methyl-5-(4-nitrophenyl)-8,9-dihydro-3H-dioxolo[3,4-h][2,3]benzodiazepin-7-yl]-3-oxopropanenitrile (PubChem CID 19040697) has the molecular formula C20H16N4O5 and a molecular weight of 392.37 g/mol. Its IUPAC name is 3-[8-methyl-5-(4-nitrophenyl)-8,9-dihydro-3H-dioxolo[3,4-h][2,3]benzodiazepin-7-yl]-3-oxopropanenitrile.

Molecular Properties

Compound Name3-[8-methyl-5-(4-nitrophenyl)-8,9-dihydro-3H-dioxolo[3,4-h][2,3]benzodiazepin-7-yl]-3-oxopropanenitrile
PubChem CID19040697
Molecular FormulaC20H16N4O5
Molecular Weight392.37 g/mol
Exact Mass392.11
IUPAC Name3-[8-methyl-5-(4-nitrophenyl)-8,9-dihydro-3H-dioxolo[3,4-h][2,3]benzodiazepin-7-yl]-3-oxopropanenitrile
SMILESCC1Cc2cc3c(cc2C(c2ccc([N+](=O)[O-])cc2)=NN1C(=O)CC#N)COO3
InChIInChI=1S/C20H16N4O5/c1-12-8-14-10-18-15(11-28-29-18)9-17(14)20(22-23(12)19(25)6-7-21)13-2-4-16(5-3-13)24(26)27/h2-5,9-10,12H,6,8,11H2,1H3
InChIKeySTSKKRRJAKMJAL-UHFFFAOYSA-N
XLogP2.86
TPSA118.06 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds3
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500392.37
LogP ≤ 52.86
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

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 3-[8-methyl-5-(4-nitrophenyl)-8,9-dihydro-3H-dioxolo[3,4-h][2,3]benzodiazepin-7-yl]-3-oxopropanenitrile?
The IUPAC name of 3-[8-methyl-5-(4-nitrophenyl)-8,9-dihydro-3H-dioxolo[3,4-h][2,3]benzodiazepin-7-yl]-3-oxopropanenitrile (CID 19040697) is 3-[8-methyl-5-(4-nitrophenyl)-8,9-dihydro-3H-dioxolo[3,4-h][2,3]benzodiazepin-7-yl]-3-oxopropanenitrile.
What is the SMILES notation for 3-[8-methyl-5-(4-nitrophenyl)-8,9-dihydro-3H-dioxolo[3,4-h][2,3]benzodiazepin-7-yl]-3-oxopropanenitrile?
The canonical SMILES for 3-[8-methyl-5-(4-nitrophenyl)-8,9-dihydro-3H-dioxolo[3,4-h][2,3]benzodiazepin-7-yl]-3-oxopropanenitrile is CC1Cc2cc3c(cc2C(c2ccc([N+](=O)[O-])cc2)=NN1C(=O)CC#N)COO3.
What is the InChIKey of 3-[8-methyl-5-(4-nitrophenyl)-8,9-dihydro-3H-dioxolo[3,4-h][2,3]benzodiazepin-7-yl]-3-oxopropanenitrile?
The InChIKey is STSKKRRJAKMJAL-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H16N4O5/c1-12-8-14-10-18-15(11-28-29-18)9-17(14)20(22-23(12)19(25)6-7-21)13-2-4-16(5-3-13)24(26)27/h2-5,9-10,12H,6,8,11H2,1H3.
What are the key properties of 3-[8-methyl-5-(4-nitrophenyl)-8,9-dihydro-3H-dioxolo[3,4-h][2,3]benzodiazepin-7-yl]-3-oxopropanenitrile?
3-[8-methyl-5-(4-nitrophenyl)-8,9-dihydro-3H-dioxolo[3,4-h][2,3]benzodiazepin-7-yl]-3-oxopropanenitrile has a molecular weight of 392.37 g/mol, XLogP of 2.86, 3 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[8-methyl-5-(4-nitrophenyl)-8,9-dihydro-3H-dioxolo[3,4-h][2,3]benzodiazepin-7-yl]-3-oxopropanenitrile is sourced from PubChem (CID 19040697), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).