2-[[8-chloro-1-(4-nitrophenyl)-5H-2,3-benzodiazepin-4-yl]methyl]isoindole-1,3-dione

C24H15ClN4O4 — CID 18401508

IUPAC2-[[8-chloro-1-(4-nitrophenyl)-5H-2,3-benzodiazepin-4-yl]methyl]isoindole-1,3-dione
SMILESO=C1c2ccccc2C(=O)N1CC1=NN=C(c2ccc([N+](=O)[O-])cc2)c2cc(Cl)ccc2C1
InChIInChI=1S/C24H15ClN4O4/c25-16-8-5-15-11-17(13-28-23(30)19-3-1-2-4-20(19)24(28)31)26-27-22(21(15)12-16)14-6-9-18(10-7-14)29(32)33/h1-10,12H,11,13H2
InChIKeyFFMZXRCILMPLMV-UHFFFAOYSA-N
MW458.86 g/mol
LogP4.29
Rot. Bonds4

About 2-[[8-chloro-1-(4-nitrophenyl)-5H-2,3-benzodiazepin-4-yl]methyl]isoindole-1,3-dione

2-[[8-chloro-1-(4-nitrophenyl)-5H-2,3-benzodiazepin-4-yl]methyl]isoindole-1,3-dione (PubChem CID 18401508) has the molecular formula C24H15ClN4O4 and a molecular weight of 458.86 g/mol. Its IUPAC name is 2-[[8-chloro-1-(4-nitrophenyl)-5H-2,3-benzodiazepin-4-yl]methyl]isoindole-1,3-dione.

Molecular Properties

Compound Name2-[[8-chloro-1-(4-nitrophenyl)-5H-2,3-benzodiazepin-4-yl]methyl]isoindole-1,3-dione
PubChem CID18401508
Molecular FormulaC24H15ClN4O4
Molecular Weight458.86 g/mol
Exact Mass458.08
IUPAC Name2-[[8-chloro-1-(4-nitrophenyl)-5H-2,3-benzodiazepin-4-yl]methyl]isoindole-1,3-dione
SMILESO=C1c2ccccc2C(=O)N1CC1=NN=C(c2ccc([N+](=O)[O-])cc2)c2cc(Cl)ccc2C1
InChIInChI=1S/C24H15ClN4O4/c25-16-8-5-15-11-17(13-28-23(30)19-3-1-2-4-20(19)24(28)31)26-27-22(21(15)12-16)14-6-9-18(10-7-14)29(32)33/h1-10,12H,11,13H2
InChIKeyFFMZXRCILMPLMV-UHFFFAOYSA-N
XLogP4.29
TPSA105.24 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500458.86
LogP ≤ 54.29
H-Bond Donors ≤ 50
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': 'phthalimide', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 2-[[8-chloro-1-(4-nitrophenyl)-5H-2,3-benzodiazepin-4-yl]methyl]isoindole-1,3-dione?
The IUPAC name of 2-[[8-chloro-1-(4-nitrophenyl)-5H-2,3-benzodiazepin-4-yl]methyl]isoindole-1,3-dione (CID 18401508) is 2-[[8-chloro-1-(4-nitrophenyl)-5H-2,3-benzodiazepin-4-yl]methyl]isoindole-1,3-dione.
What is the SMILES notation for 2-[[8-chloro-1-(4-nitrophenyl)-5H-2,3-benzodiazepin-4-yl]methyl]isoindole-1,3-dione?
The canonical SMILES for 2-[[8-chloro-1-(4-nitrophenyl)-5H-2,3-benzodiazepin-4-yl]methyl]isoindole-1,3-dione is O=C1c2ccccc2C(=O)N1CC1=NN=C(c2ccc([N+](=O)[O-])cc2)c2cc(Cl)ccc2C1.
What is the InChIKey of 2-[[8-chloro-1-(4-nitrophenyl)-5H-2,3-benzodiazepin-4-yl]methyl]isoindole-1,3-dione?
The InChIKey is FFMZXRCILMPLMV-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H15ClN4O4/c25-16-8-5-15-11-17(13-28-23(30)19-3-1-2-4-20(19)24(28)31)26-27-22(21(15)12-16)14-6-9-18(10-7-14)29(32)33/h1-10,12H,11,13H2.
What are the key properties of 2-[[8-chloro-1-(4-nitrophenyl)-5H-2,3-benzodiazepin-4-yl]methyl]isoindole-1,3-dione?
2-[[8-chloro-1-(4-nitrophenyl)-5H-2,3-benzodiazepin-4-yl]methyl]isoindole-1,3-dione has a molecular weight of 458.86 g/mol, XLogP of 4.29, 4 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[8-chloro-1-(4-nitrophenyl)-5H-2,3-benzodiazepin-4-yl]methyl]isoindole-1,3-dione is sourced from PubChem (CID 18401508), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).