4-(2-chlorophenyl)-7-nitro-1-prop-2-enyl-3H-1,5-benzodiazepin-2-one

C18H14ClN3O3 — CID 66486914

IUPAC4-(2-chlorophenyl)-7-nitro-1-prop-2-enyl-3H-1,5-benzodiazepin-2-one
SMILESC=CCN1C(=O)CC(c2ccccc2Cl)=Nc2cc([N+](=O)[O-])ccc21
InChIInChI=1S/C18H14ClN3O3/c1-2-9-21-17-8-7-12(22(24)25)10-16(17)20-15(11-18(21)23)13-5-3-4-6-14(13)19/h2-8,10H,1,9,11H2
InChIKeyRCTYYRCEEJTCHA-UHFFFAOYSA-N
MW355.78 g/mol
LogP4.29
Rot. Bonds4

About 4-(2-chlorophenyl)-7-nitro-1-prop-2-enyl-3H-1,5-benzodiazepin-2-one

4-(2-chlorophenyl)-7-nitro-1-prop-2-enyl-3H-1,5-benzodiazepin-2-one (PubChem CID 66486914) has the molecular formula C18H14ClN3O3 and a molecular weight of 355.78 g/mol. Its IUPAC name is 4-(2-chlorophenyl)-7-nitro-1-prop-2-enyl-3H-1,5-benzodiazepin-2-one.

Molecular Properties

Compound Name4-(2-chlorophenyl)-7-nitro-1-prop-2-enyl-3H-1,5-benzodiazepin-2-one
PubChem CID66486914
Molecular FormulaC18H14ClN3O3
Molecular Weight355.78 g/mol
Exact Mass355.07
IUPAC Name4-(2-chlorophenyl)-7-nitro-1-prop-2-enyl-3H-1,5-benzodiazepin-2-one
SMILESC=CCN1C(=O)CC(c2ccccc2Cl)=Nc2cc([N+](=O)[O-])ccc21
InChIInChI=1S/C18H14ClN3O3/c1-2-9-21-17-8-7-12(22(24)25)10-16(17)20-15(11-18(21)23)13-5-3-4-6-14(13)19/h2-8,10H,1,9,11H2
InChIKeyRCTYYRCEEJTCHA-UHFFFAOYSA-N
XLogP4.29
TPSA75.81 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500355.78
LogP ≤ 54.29
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

Analyze 4-(2-chlorophenyl)-7-nitro-1-prop-2-enyl-3H-1,5-benzodiazepin-2-one with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of 4-(2-chlorophenyl)-7-nitro-1-prop-2-enyl-3H-1,5-benzodiazepin-2-one?
The IUPAC name of 4-(2-chlorophenyl)-7-nitro-1-prop-2-enyl-3H-1,5-benzodiazepin-2-one (CID 66486914) is 4-(2-chlorophenyl)-7-nitro-1-prop-2-enyl-3H-1,5-benzodiazepin-2-one.
What is the SMILES notation for 4-(2-chlorophenyl)-7-nitro-1-prop-2-enyl-3H-1,5-benzodiazepin-2-one?
The canonical SMILES for 4-(2-chlorophenyl)-7-nitro-1-prop-2-enyl-3H-1,5-benzodiazepin-2-one is C=CCN1C(=O)CC(c2ccccc2Cl)=Nc2cc([N+](=O)[O-])ccc21.
What is the InChIKey of 4-(2-chlorophenyl)-7-nitro-1-prop-2-enyl-3H-1,5-benzodiazepin-2-one?
The InChIKey is RCTYYRCEEJTCHA-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H14ClN3O3/c1-2-9-21-17-8-7-12(22(24)25)10-16(17)20-15(11-18(21)23)13-5-3-4-6-14(13)19/h2-8,10H,1,9,11H2.
What are the key properties of 4-(2-chlorophenyl)-7-nitro-1-prop-2-enyl-3H-1,5-benzodiazepin-2-one?
4-(2-chlorophenyl)-7-nitro-1-prop-2-enyl-3H-1,5-benzodiazepin-2-one has a molecular weight of 355.78 g/mol, XLogP of 4.29, 4 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(2-chlorophenyl)-7-nitro-1-prop-2-enyl-3H-1,5-benzodiazepin-2-one is sourced from PubChem (CID 66486914), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).