3-(9-nitro-6-oxo-7,12-dihydro-5H-indolo[3,2-d][1]benzazepin-2-yl)propanenitrile

C19H14N4O3 — CID 16760286

IUPAC3-(9-nitro-6-oxo-7,12-dihydro-5H-indolo[3,2-d][1]benzazepin-2-yl)propanenitrile
SMILESN#CCCc1ccc2c(c1)-c1[nH]c3ccc([N+](=O)[O-])cc3c1CC(=O)N2
InChIInChI=1S/C19H14N4O3/c20-7-1-2-11-3-5-17-15(8-11)19-14(10-18(24)21-17)13-9-12(23(25)26)4-6-16(13)22-19/h3-6,8-9,22H,1-2,10H2,(H,21,24)
InChIKeyUBLFSMURWWWWMH-UHFFFAOYSA-N
MW346.35 g/mol
LogP3.69
Rot. Bonds3

About 3-(9-nitro-6-oxo-7,12-dihydro-5H-indolo[3,2-d][1]benzazepin-2-yl)propanenitrile

3-(9-nitro-6-oxo-7,12-dihydro-5H-indolo[3,2-d][1]benzazepin-2-yl)propanenitrile (PubChem CID 16760286) has the molecular formula C19H14N4O3 and a molecular weight of 346.35 g/mol. Its IUPAC name is 3-(9-nitro-6-oxo-7,12-dihydro-5H-indolo[3,2-d][1]benzazepin-2-yl)propanenitrile.

Molecular Properties

Compound Name3-(9-nitro-6-oxo-7,12-dihydro-5H-indolo[3,2-d][1]benzazepin-2-yl)propanenitrile
PubChem CID16760286
Molecular FormulaC19H14N4O3
Molecular Weight346.35 g/mol
Exact Mass346.11
IUPAC Name3-(9-nitro-6-oxo-7,12-dihydro-5H-indolo[3,2-d][1]benzazepin-2-yl)propanenitrile
SMILESN#CCCc1ccc2c(c1)-c1[nH]c3ccc([N+](=O)[O-])cc3c1CC(=O)N2
InChIInChI=1S/C19H14N4O3/c20-7-1-2-11-3-5-17-15(8-11)19-14(10-18(24)21-17)13-9-12(23(25)26)4-6-16(13)22-19/h3-6,8-9,22H,1-2,10H2,(H,21,24)
InChIKeyUBLFSMURWWWWMH-UHFFFAOYSA-N
XLogP3.69
TPSA111.82 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500346.35
LogP ≤ 53.69
H-Bond Donors ≤ 52
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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Frequently Asked Questions

What is the IUPAC name of 3-(9-nitro-6-oxo-7,12-dihydro-5H-indolo[3,2-d][1]benzazepin-2-yl)propanenitrile?
The IUPAC name of 3-(9-nitro-6-oxo-7,12-dihydro-5H-indolo[3,2-d][1]benzazepin-2-yl)propanenitrile (CID 16760286) is 3-(9-nitro-6-oxo-7,12-dihydro-5H-indolo[3,2-d][1]benzazepin-2-yl)propanenitrile.
What is the SMILES notation for 3-(9-nitro-6-oxo-7,12-dihydro-5H-indolo[3,2-d][1]benzazepin-2-yl)propanenitrile?
The canonical SMILES for 3-(9-nitro-6-oxo-7,12-dihydro-5H-indolo[3,2-d][1]benzazepin-2-yl)propanenitrile is N#CCCc1ccc2c(c1)-c1[nH]c3ccc([N+](=O)[O-])cc3c1CC(=O)N2.
What is the InChIKey of 3-(9-nitro-6-oxo-7,12-dihydro-5H-indolo[3,2-d][1]benzazepin-2-yl)propanenitrile?
The InChIKey is UBLFSMURWWWWMH-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H14N4O3/c20-7-1-2-11-3-5-17-15(8-11)19-14(10-18(24)21-17)13-9-12(23(25)26)4-6-16(13)22-19/h3-6,8-9,22H,1-2,10H2,(H,21,24).
What are the key properties of 3-(9-nitro-6-oxo-7,12-dihydro-5H-indolo[3,2-d][1]benzazepin-2-yl)propanenitrile?
3-(9-nitro-6-oxo-7,12-dihydro-5H-indolo[3,2-d][1]benzazepin-2-yl)propanenitrile has a molecular weight of 346.35 g/mol, XLogP of 3.69, 3 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(9-nitro-6-oxo-7,12-dihydro-5H-indolo[3,2-d][1]benzazepin-2-yl)propanenitrile is sourced from PubChem (CID 16760286), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).