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

C15H10ClN3O3 — CID 66486822

IUPAC4-(4-chlorophenyl)-7-nitro-1,3-dihydro-1,5-benzodiazepin-2-one
SMILESO=C1CC(c2ccc(Cl)cc2)=Nc2cc([N+](=O)[O-])ccc2N1
InChIInChI=1S/C15H10ClN3O3/c16-10-3-1-9(2-4-10)13-8-15(20)18-12-6-5-11(19(21)22)7-14(12)17-13/h1-7H,8H2,(H,18,20)
InChIKeyYOOISQRJQBJNSR-UHFFFAOYSA-N
MW315.72 g/mol
LogP3.71
Rot. Bonds2

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

4-(4-chlorophenyl)-7-nitro-1,3-dihydro-1,5-benzodiazepin-2-one (PubChem CID 66486822) has the molecular formula C15H10ClN3O3 and a molecular weight of 315.72 g/mol. Its IUPAC name is 4-(4-chlorophenyl)-7-nitro-1,3-dihydro-1,5-benzodiazepin-2-one.

Molecular Properties

Compound Name4-(4-chlorophenyl)-7-nitro-1,3-dihydro-1,5-benzodiazepin-2-one
PubChem CID66486822
Molecular FormulaC15H10ClN3O3
Molecular Weight315.72 g/mol
Exact Mass315.04
IUPAC Name4-(4-chlorophenyl)-7-nitro-1,3-dihydro-1,5-benzodiazepin-2-one
SMILESO=C1CC(c2ccc(Cl)cc2)=Nc2cc([N+](=O)[O-])ccc2N1
InChIInChI=1S/C15H10ClN3O3/c16-10-3-1-9(2-4-10)13-8-15(20)18-12-6-5-11(19(21)22)7-14(12)17-13/h1-7H,8H2,(H,18,20)
InChIKeyYOOISQRJQBJNSR-UHFFFAOYSA-N
XLogP3.71
TPSA84.60 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500315.72
LogP ≤ 53.71
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

3-[8-(4-chlorophenyl)-2-oxo-1,3-dihydro-1,5-benzodiazepin-4-yl]benzonitrile
CID 22224678
8-(4-chlorophenyl)-4-(2-chloro-4-pyridinyl)-1,3-dihydro-1,5-benzodiazepin-2-one
CID 118586577
8-nitro-1,3,4,6-tetrahydro-1,6-benzodiazocine-2,5-dione
CID 5252616
2-chloro-6-nitro-3H-indole
CID 125415200
7-nitro-1,3-dihydro-1,4-benzodiazepin-2-one
CID 57156284
3-(4-chlorophenyl)-1,4-dihydropyrazol-5-one
CID 4778793
4-(2-chloro-4-pyridinyl)-8-phenyl-1,3-dihydro-1,5-benzodiazepin-2-one
CID 118577234
2-[4-(4-chlorophenyl)-1,3-thiazol-2-yl]-2-(5-nitro-2-oxo-1H-indol-3-ylidene)acetonitrile
CID 3335892
CID 70381437
CID 70381437
7,8-dimethoxy-4-phenyl-1,3-dihydro-1,5-benzodiazepin-2-one
CID 22762348
(3Z)-3-[(4-chlorophenyl)methylidene]-5-nitro-1H-indol-2-one
CID 134104720
1-(4-chlorophenyl)-2-methyl-4-nitrobenzene
CID 57438279

Frequently Asked Questions

What is the IUPAC name of 4-(4-chlorophenyl)-7-nitro-1,3-dihydro-1,5-benzodiazepin-2-one?
The IUPAC name of 4-(4-chlorophenyl)-7-nitro-1,3-dihydro-1,5-benzodiazepin-2-one (CID 66486822) is 4-(4-chlorophenyl)-7-nitro-1,3-dihydro-1,5-benzodiazepin-2-one.
What is the SMILES notation for 4-(4-chlorophenyl)-7-nitro-1,3-dihydro-1,5-benzodiazepin-2-one?
The canonical SMILES for 4-(4-chlorophenyl)-7-nitro-1,3-dihydro-1,5-benzodiazepin-2-one is O=C1CC(c2ccc(Cl)cc2)=Nc2cc([N+](=O)[O-])ccc2N1.
What is the InChIKey of 4-(4-chlorophenyl)-7-nitro-1,3-dihydro-1,5-benzodiazepin-2-one?
The InChIKey is YOOISQRJQBJNSR-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H10ClN3O3/c16-10-3-1-9(2-4-10)13-8-15(20)18-12-6-5-11(19(21)22)7-14(12)17-13/h1-7H,8H2,(H,18,20).
What are the key properties of 4-(4-chlorophenyl)-7-nitro-1,3-dihydro-1,5-benzodiazepin-2-one?
4-(4-chlorophenyl)-7-nitro-1,3-dihydro-1,5-benzodiazepin-2-one has a molecular weight of 315.72 g/mol, XLogP of 3.71, 2 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(4-chlorophenyl)-7-nitro-1,3-dihydro-1,5-benzodiazepin-2-one is sourced from PubChem (CID 66486822), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).