3-(2-chloroethoxy)-7-nitro-5-phenyl-1,3-dihydro-1,4-benzodiazepin-2-one

C17H14ClN3O4 — CID 3046345

IUPAC3-(2-chloroethoxy)-7-nitro-5-phenyl-1,3-dihydro-1,4-benzodiazepin-2-one
SMILESO=C1Nc2ccc([N+](=O)[O-])cc2C(c2ccccc2)=NC1OCCCl
InChIInChI=1S/C17H14ClN3O4/c18-8-9-25-17-16(22)19-14-7-6-12(21(23)24)10-13(14)15(20-17)11-4-2-1-3-5-11/h1-7,10,17H,8-9H2,(H,19,22)
InChIKeyBCUZYWBXYVLOQW-UHFFFAOYSA-N
MW359.77 g/mol
LogP2.97
Rot. Bonds5

About 3-(2-chloroethoxy)-7-nitro-5-phenyl-1,3-dihydro-1,4-benzodiazepin-2-one

3-(2-chloroethoxy)-7-nitro-5-phenyl-1,3-dihydro-1,4-benzodiazepin-2-one (PubChem CID 3046345) has the molecular formula C17H14ClN3O4 and a molecular weight of 359.77 g/mol. Its IUPAC name is 3-(2-chloroethoxy)-7-nitro-5-phenyl-1,3-dihydro-1,4-benzodiazepin-2-one.

Molecular Properties

Compound Name3-(2-chloroethoxy)-7-nitro-5-phenyl-1,3-dihydro-1,4-benzodiazepin-2-one
PubChem CID3046345
Molecular FormulaC17H14ClN3O4
Molecular Weight359.77 g/mol
Exact Mass359.07
IUPAC Name3-(2-chloroethoxy)-7-nitro-5-phenyl-1,3-dihydro-1,4-benzodiazepin-2-one
SMILESO=C1Nc2ccc([N+](=O)[O-])cc2C(c2ccccc2)=NC1OCCCl
InChIInChI=1S/C17H14ClN3O4/c18-8-9-25-17-16(22)19-14-7-6-12(21(23)24)10-13(14)15(20-17)11-4-2-1-3-5-11/h1-7,10,17H,8-9H2,(H,19,22)
InChIKeyBCUZYWBXYVLOQW-UHFFFAOYSA-N
XLogP2.97
TPSA93.83 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500359.77
LogP ≤ 52.97
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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'}

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Frequently Asked Questions

What is the IUPAC name of 3-(2-chloroethoxy)-7-nitro-5-phenyl-1,3-dihydro-1,4-benzodiazepin-2-one?
The IUPAC name of 3-(2-chloroethoxy)-7-nitro-5-phenyl-1,3-dihydro-1,4-benzodiazepin-2-one (CID 3046345) is 3-(2-chloroethoxy)-7-nitro-5-phenyl-1,3-dihydro-1,4-benzodiazepin-2-one.
What is the SMILES notation for 3-(2-chloroethoxy)-7-nitro-5-phenyl-1,3-dihydro-1,4-benzodiazepin-2-one?
The canonical SMILES for 3-(2-chloroethoxy)-7-nitro-5-phenyl-1,3-dihydro-1,4-benzodiazepin-2-one is O=C1Nc2ccc([N+](=O)[O-])cc2C(c2ccccc2)=NC1OCCCl.
What is the InChIKey of 3-(2-chloroethoxy)-7-nitro-5-phenyl-1,3-dihydro-1,4-benzodiazepin-2-one?
The InChIKey is BCUZYWBXYVLOQW-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H14ClN3O4/c18-8-9-25-17-16(22)19-14-7-6-12(21(23)24)10-13(14)15(20-17)11-4-2-1-3-5-11/h1-7,10,17H,8-9H2,(H,19,22).
What are the key properties of 3-(2-chloroethoxy)-7-nitro-5-phenyl-1,3-dihydro-1,4-benzodiazepin-2-one?
3-(2-chloroethoxy)-7-nitro-5-phenyl-1,3-dihydro-1,4-benzodiazepin-2-one has a molecular weight of 359.77 g/mol, XLogP of 2.97, 5 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(2-chloroethoxy)-7-nitro-5-phenyl-1,3-dihydro-1,4-benzodiazepin-2-one is sourced from PubChem (CID 3046345), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).