9-nitro-7,12-dihydro-5H-indolo[3,2-d][1]benzazepin-6-one

C16H11N3O3 — CID 5005498

IUPAC9-nitro-7,12-dihydro-5H-indolo[3,2-d][1]benzazepin-6-one
SMILESO=C1Cc2c([nH]c3ccc([N+](=O)[O-])cc23)-c2ccccc2N1
InChIInChI=1S/C16H11N3O3/c20-15-8-12-11-7-9(19(21)22)5-6-14(11)18-16(12)10-3-1-2-4-13(10)17-15/h1-7,18H,8H2,(H,17,20)
InChIKeyOLUKILHGKRVDCT-UHFFFAOYSA-N
MW293.28 g/mol
LogP3.24
Rot. Bonds1

About 9-nitro-7,12-dihydro-5H-indolo[3,2-d][1]benzazepin-6-one

9-nitro-7,12-dihydro-5H-indolo[3,2-d][1]benzazepin-6-one (PubChem CID 5005498) has the molecular formula C16H11N3O3 and a molecular weight of 293.28 g/mol. Its IUPAC name is 9-nitro-7,12-dihydro-5H-indolo[3,2-d][1]benzazepin-6-one.

Molecular Properties

Compound Name9-nitro-7,12-dihydro-5H-indolo[3,2-d][1]benzazepin-6-one
PubChem CID5005498
Molecular FormulaC16H11N3O3
Molecular Weight293.28 g/mol
Exact Mass293.08
IUPAC Name9-nitro-7,12-dihydro-5H-indolo[3,2-d][1]benzazepin-6-one
SMILESO=C1Cc2c([nH]c3ccc([N+](=O)[O-])cc23)-c2ccccc2N1
InChIInChI=1S/C16H11N3O3/c20-15-8-12-11-7-9(19(21)22)5-6-14(11)18-16(12)10-3-1-2-4-13(10)17-15/h1-7,18H,8H2,(H,17,20)
InChIKeyOLUKILHGKRVDCT-UHFFFAOYSA-N
XLogP3.24
TPSA88.03 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds1
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500293.28
LogP ≤ 53.24
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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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Frequently Asked Questions

What is the IUPAC name of 9-nitro-7,12-dihydro-5H-indolo[3,2-d][1]benzazepin-6-one?
The IUPAC name of 9-nitro-7,12-dihydro-5H-indolo[3,2-d][1]benzazepin-6-one (CID 5005498) is 9-nitro-7,12-dihydro-5H-indolo[3,2-d][1]benzazepin-6-one.
What is the SMILES notation for 9-nitro-7,12-dihydro-5H-indolo[3,2-d][1]benzazepin-6-one?
The canonical SMILES for 9-nitro-7,12-dihydro-5H-indolo[3,2-d][1]benzazepin-6-one is O=C1Cc2c([nH]c3ccc([N+](=O)[O-])cc23)-c2ccccc2N1.
What is the InChIKey of 9-nitro-7,12-dihydro-5H-indolo[3,2-d][1]benzazepin-6-one?
The InChIKey is OLUKILHGKRVDCT-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H11N3O3/c20-15-8-12-11-7-9(19(21)22)5-6-14(11)18-16(12)10-3-1-2-4-13(10)17-15/h1-7,18H,8H2,(H,17,20).
What are the key properties of 9-nitro-7,12-dihydro-5H-indolo[3,2-d][1]benzazepin-6-one?
9-nitro-7,12-dihydro-5H-indolo[3,2-d][1]benzazepin-6-one has a molecular weight of 293.28 g/mol, XLogP of 3.24, 1 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 9-nitro-7,12-dihydro-5H-indolo[3,2-d][1]benzazepin-6-one is sourced from PubChem (CID 5005498), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).