6,11-dihydrobenzo[c][1]benzazepin-5-yl-(3-methyl-4-nitrophenyl)methanone

C22H18N2O3 — CID 54506243

IUPAC6,11-dihydrobenzo[c][1]benzazepin-5-yl-(3-methyl-4-nitrophenyl)methanone
SMILESCc1cc(C(=O)N2Cc3ccccc3Cc3ccccc32)ccc1[N+](=O)[O-]
InChIInChI=1S/C22H18N2O3/c1-15-12-18(10-11-20(15)24(26)27)22(25)23-14-19-8-3-2-6-16(19)13-17-7-4-5-9-21(17)23/h2-12H,13-14H2,1H3
InChIKeyYFXPFZQWIPGMCT-UHFFFAOYSA-N
MW358.40 g/mol
LogP4.65
Rot. Bonds2

About 6,11-dihydrobenzo[c][1]benzazepin-5-yl-(3-methyl-4-nitrophenyl)methanone

6,11-dihydrobenzo[c][1]benzazepin-5-yl-(3-methyl-4-nitrophenyl)methanone (PubChem CID 54506243) has the molecular formula C22H18N2O3 and a molecular weight of 358.40 g/mol. Its IUPAC name is 6,11-dihydrobenzo[c][1]benzazepin-5-yl-(3-methyl-4-nitrophenyl)methanone.

Molecular Properties

Compound Name6,11-dihydrobenzo[c][1]benzazepin-5-yl-(3-methyl-4-nitrophenyl)methanone
PubChem CID54506243
Molecular FormulaC22H18N2O3
Molecular Weight358.40 g/mol
Exact Mass358.13
IUPAC Name6,11-dihydrobenzo[c][1]benzazepin-5-yl-(3-methyl-4-nitrophenyl)methanone
SMILESCc1cc(C(=O)N2Cc3ccccc3Cc3ccccc32)ccc1[N+](=O)[O-]
InChIInChI=1S/C22H18N2O3/c1-15-12-18(10-11-20(15)24(26)27)22(25)23-14-19-8-3-2-6-16(19)13-17-7-4-5-9-21(17)23/h2-12H,13-14H2,1H3
InChIKeyYFXPFZQWIPGMCT-UHFFFAOYSA-N
XLogP4.65
TPSA63.45 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500358.40
LogP ≤ 54.65
H-Bond Donors ≤ 50
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 6,11-dihydrobenzo[c][1]benzazepin-5-yl-(3-methyl-4-nitrophenyl)methanone?
The IUPAC name of 6,11-dihydrobenzo[c][1]benzazepin-5-yl-(3-methyl-4-nitrophenyl)methanone (CID 54506243) is 6,11-dihydrobenzo[c][1]benzazepin-5-yl-(3-methyl-4-nitrophenyl)methanone.
What is the SMILES notation for 6,11-dihydrobenzo[c][1]benzazepin-5-yl-(3-methyl-4-nitrophenyl)methanone?
The canonical SMILES for 6,11-dihydrobenzo[c][1]benzazepin-5-yl-(3-methyl-4-nitrophenyl)methanone is Cc1cc(C(=O)N2Cc3ccccc3Cc3ccccc32)ccc1[N+](=O)[O-].
What is the InChIKey of 6,11-dihydrobenzo[c][1]benzazepin-5-yl-(3-methyl-4-nitrophenyl)methanone?
The InChIKey is YFXPFZQWIPGMCT-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H18N2O3/c1-15-12-18(10-11-20(15)24(26)27)22(25)23-14-19-8-3-2-6-16(19)13-17-7-4-5-9-21(17)23/h2-12H,13-14H2,1H3.
What are the key properties of 6,11-dihydrobenzo[c][1]benzazepin-5-yl-(3-methyl-4-nitrophenyl)methanone?
6,11-dihydrobenzo[c][1]benzazepin-5-yl-(3-methyl-4-nitrophenyl)methanone has a molecular weight of 358.40 g/mol, XLogP of 4.65, 2 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 6,11-dihydrobenzo[c][1]benzazepin-5-yl-(3-methyl-4-nitrophenyl)methanone is sourced from PubChem (CID 54506243), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).