5-cyclohexa-1,3-dien-1-yl-7-nitro-1,3-dihydro-1,4-benzodiazepin-2-one

C15H13N3O3 — CID 154097128

IUPAC5-cyclohexa-1,3-dien-1-yl-7-nitro-1,3-dihydro-1,4-benzodiazepin-2-one
SMILESO=C1CN=C(C2=CC=CCC2)c2cc([N+](=O)[O-])ccc2N1
InChIInChI=1S/C15H13N3O3/c19-14-9-16-15(10-4-2-1-3-5-10)12-8-11(18(20)21)6-7-13(12)17-14/h1-2,4,6-8H,3,5,9H2,(H,17,19)
InChIKeyISYCRHUWJJIHCT-UHFFFAOYSA-N
MW283.29 g/mol
LogP2.61
Rot. Bonds2

About 5-cyclohexa-1,3-dien-1-yl-7-nitro-1,3-dihydro-1,4-benzodiazepin-2-one

5-cyclohexa-1,3-dien-1-yl-7-nitro-1,3-dihydro-1,4-benzodiazepin-2-one (PubChem CID 154097128) has the molecular formula C15H13N3O3 and a molecular weight of 283.29 g/mol. Its IUPAC name is 5-cyclohexa-1,3-dien-1-yl-7-nitro-1,3-dihydro-1,4-benzodiazepin-2-one.

Molecular Properties

Compound Name5-cyclohexa-1,3-dien-1-yl-7-nitro-1,3-dihydro-1,4-benzodiazepin-2-one
PubChem CID154097128
Molecular FormulaC15H13N3O3
Molecular Weight283.29 g/mol
Exact Mass283.10
IUPAC Name5-cyclohexa-1,3-dien-1-yl-7-nitro-1,3-dihydro-1,4-benzodiazepin-2-one
SMILESO=C1CN=C(C2=CC=CCC2)c2cc([N+](=O)[O-])ccc2N1
InChIInChI=1S/C15H13N3O3/c19-14-9-16-15(10-4-2-1-3-5-10)12-8-11(18(20)21)6-7-13(12)17-14/h1-2,4,6-8H,3,5,9H2,(H,17,19)
InChIKeyISYCRHUWJJIHCT-UHFFFAOYSA-N
XLogP2.61
TPSA84.60 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500283.29
LogP ≤ 52.61
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

7-nitro-5-phenyl-1,3-dihydro-1,4-benzodiazepin-2-one
CID 4506
Nitrazepam sodium
CID 176507617
7-nitro-5-(2-nitrophenyl)-1,3-dihydro-1,4-benzodiazepin-2-one
CID 23276342
5-(2-chlorophenyl)-7-nitro-1,3-dihydro-1,4-benzodiazepin-2-one
CID 87845370
8-nitro-1,3,4,6-tetrahydro-1,6-benzodiazocine-2,5-dione
CID 5252616
7-nitro-1,3-dihydro-1,4-benzodiazepin-2-one
CID 57156284
magnesium;2-[carbamimidoyl(methyl)amino]acetic acid;bis(5-(2-chlorophenyl)-7-nitro-1,3-dihydro-1,4-benzodiazepin-2-one)
CID 173035965
methane;5-nitro-1H-indole-2,3-dione
CID 174942814
5-(2-chlorophenyl)-7-nitro-N-(nitrosomethyl)-1,3-dihydro-1,4-benzodiazepin-2-imine
CID 152781710
8-nitro-1,3,4,5-tetrahydro-1-benzazepin-2-one
CID 4093214
(2R)-2-methyl-7-nitro-1,2,3,5-tetrahydro-1,5-benzodiazepin-4-one
CID 7060373
3-hydroxy-7-nitro-5-phenyl-1,3-dihydro-1,4-benzodiazepin-2-one
CID 616119

Frequently Asked Questions

What is the IUPAC name of 5-cyclohexa-1,3-dien-1-yl-7-nitro-1,3-dihydro-1,4-benzodiazepin-2-one?
The IUPAC name of 5-cyclohexa-1,3-dien-1-yl-7-nitro-1,3-dihydro-1,4-benzodiazepin-2-one (CID 154097128) is 5-cyclohexa-1,3-dien-1-yl-7-nitro-1,3-dihydro-1,4-benzodiazepin-2-one.
What is the SMILES notation for 5-cyclohexa-1,3-dien-1-yl-7-nitro-1,3-dihydro-1,4-benzodiazepin-2-one?
The canonical SMILES for 5-cyclohexa-1,3-dien-1-yl-7-nitro-1,3-dihydro-1,4-benzodiazepin-2-one is O=C1CN=C(C2=CC=CCC2)c2cc([N+](=O)[O-])ccc2N1.
What is the InChIKey of 5-cyclohexa-1,3-dien-1-yl-7-nitro-1,3-dihydro-1,4-benzodiazepin-2-one?
The InChIKey is ISYCRHUWJJIHCT-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H13N3O3/c19-14-9-16-15(10-4-2-1-3-5-10)12-8-11(18(20)21)6-7-13(12)17-14/h1-2,4,6-8H,3,5,9H2,(H,17,19).
What are the key properties of 5-cyclohexa-1,3-dien-1-yl-7-nitro-1,3-dihydro-1,4-benzodiazepin-2-one?
5-cyclohexa-1,3-dien-1-yl-7-nitro-1,3-dihydro-1,4-benzodiazepin-2-one has a molecular weight of 283.29 g/mol, XLogP of 2.61, 2 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 5-cyclohexa-1,3-dien-1-yl-7-nitro-1,3-dihydro-1,4-benzodiazepin-2-one is sourced from PubChem (CID 154097128), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).