2-chloro-1-[8-methyl-5-(4-nitrophenyl)-8,9-dihydro-3H-dioxolo[3,4-h][2,3]benzodiazepin-7-yl]ethanone

C19H16ClN3O5 — CID 19040722

IUPAC2-chloro-1-[8-methyl-5-(4-nitrophenyl)-8,9-dihydro-3H-dioxolo[3,4-h][2,3]benzodiazepin-7-yl]ethanone
SMILESCC1Cc2cc3c(cc2C(c2ccc([N+](=O)[O-])cc2)=NN1C(=O)CCl)COO3
InChIInChI=1S/C19H16ClN3O5/c1-11-6-13-8-17-14(10-27-28-17)7-16(13)19(21-22(11)18(24)9-20)12-2-4-15(5-3-12)23(25)26/h2-5,7-8,11H,6,9-10H2,1H3
InChIKeyOAEGBNIBBNWVNU-UHFFFAOYSA-N
MW401.81 g/mol
LogP3.18
Rot. Bonds3

About 2-chloro-1-[8-methyl-5-(4-nitrophenyl)-8,9-dihydro-3H-dioxolo[3,4-h][2,3]benzodiazepin-7-yl]ethanone

2-chloro-1-[8-methyl-5-(4-nitrophenyl)-8,9-dihydro-3H-dioxolo[3,4-h][2,3]benzodiazepin-7-yl]ethanone (PubChem CID 19040722) has the molecular formula C19H16ClN3O5 and a molecular weight of 401.81 g/mol. Its IUPAC name is 2-chloro-1-[8-methyl-5-(4-nitrophenyl)-8,9-dihydro-3H-dioxolo[3,4-h][2,3]benzodiazepin-7-yl]ethanone.

Molecular Properties

Compound Name2-chloro-1-[8-methyl-5-(4-nitrophenyl)-8,9-dihydro-3H-dioxolo[3,4-h][2,3]benzodiazepin-7-yl]ethanone
PubChem CID19040722
Molecular FormulaC19H16ClN3O5
Molecular Weight401.81 g/mol
Exact Mass401.08
IUPAC Name2-chloro-1-[8-methyl-5-(4-nitrophenyl)-8,9-dihydro-3H-dioxolo[3,4-h][2,3]benzodiazepin-7-yl]ethanone
SMILESCC1Cc2cc3c(cc2C(c2ccc([N+](=O)[O-])cc2)=NN1C(=O)CCl)COO3
InChIInChI=1S/C19H16ClN3O5/c1-11-6-13-8-17-14(10-27-28-17)7-16(13)19(21-22(11)18(24)9-20)12-2-4-15(5-3-12)23(25)26/h2-5,7-8,11H,6,9-10H2,1H3
InChIKeyOAEGBNIBBNWVNU-UHFFFAOYSA-N
XLogP3.18
TPSA94.27 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds3
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500401.81
LogP ≤ 53.18
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'alkyl_halide', 'substructure': 'N/A'}, {'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 2-chloro-1-[8-methyl-5-(4-nitrophenyl)-8,9-dihydro-3H-dioxolo[3,4-h][2,3]benzodiazepin-7-yl]ethanone?
The IUPAC name of 2-chloro-1-[8-methyl-5-(4-nitrophenyl)-8,9-dihydro-3H-dioxolo[3,4-h][2,3]benzodiazepin-7-yl]ethanone (CID 19040722) is 2-chloro-1-[8-methyl-5-(4-nitrophenyl)-8,9-dihydro-3H-dioxolo[3,4-h][2,3]benzodiazepin-7-yl]ethanone.
What is the SMILES notation for 2-chloro-1-[8-methyl-5-(4-nitrophenyl)-8,9-dihydro-3H-dioxolo[3,4-h][2,3]benzodiazepin-7-yl]ethanone?
The canonical SMILES for 2-chloro-1-[8-methyl-5-(4-nitrophenyl)-8,9-dihydro-3H-dioxolo[3,4-h][2,3]benzodiazepin-7-yl]ethanone is CC1Cc2cc3c(cc2C(c2ccc([N+](=O)[O-])cc2)=NN1C(=O)CCl)COO3.
What is the InChIKey of 2-chloro-1-[8-methyl-5-(4-nitrophenyl)-8,9-dihydro-3H-dioxolo[3,4-h][2,3]benzodiazepin-7-yl]ethanone?
The InChIKey is OAEGBNIBBNWVNU-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H16ClN3O5/c1-11-6-13-8-17-14(10-27-28-17)7-16(13)19(21-22(11)18(24)9-20)12-2-4-15(5-3-12)23(25)26/h2-5,7-8,11H,6,9-10H2,1H3.
What are the key properties of 2-chloro-1-[8-methyl-5-(4-nitrophenyl)-8,9-dihydro-3H-dioxolo[3,4-h][2,3]benzodiazepin-7-yl]ethanone?
2-chloro-1-[8-methyl-5-(4-nitrophenyl)-8,9-dihydro-3H-dioxolo[3,4-h][2,3]benzodiazepin-7-yl]ethanone has a molecular weight of 401.81 g/mol, XLogP of 3.18, 3 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-chloro-1-[8-methyl-5-(4-nitrophenyl)-8,9-dihydro-3H-dioxolo[3,4-h][2,3]benzodiazepin-7-yl]ethanone is sourced from PubChem (CID 19040722), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).