2-(4-methylphenyl)-3-(4-nitrophenyl)-6,7-dihydro-5H-1,4-diazepine

C18H17N3O2 — CID 44563871

IUPAC2-(4-methylphenyl)-3-(4-nitrophenyl)-6,7-dihydro-5H-1,4-diazepine
SMILESCc1ccc(C2=NCCCN=C2c2ccc([N+](=O)[O-])cc2)cc1
InChIInChI=1S/C18H17N3O2/c1-13-3-5-14(6-4-13)17-18(20-12-2-11-19-17)15-7-9-16(10-8-15)21(22)23/h3-10H,2,11-12H2,1H3
InChIKeyRAAZAMKULKNNAE-UHFFFAOYSA-N
MW307.35 g/mol
LogP3.59
Rot. Bonds3

About 2-(4-methylphenyl)-3-(4-nitrophenyl)-6,7-dihydro-5H-1,4-diazepine

2-(4-methylphenyl)-3-(4-nitrophenyl)-6,7-dihydro-5H-1,4-diazepine (PubChem CID 44563871) has the molecular formula C18H17N3O2 and a molecular weight of 307.35 g/mol. Its IUPAC name is 2-(4-methylphenyl)-3-(4-nitrophenyl)-6,7-dihydro-5H-1,4-diazepine.

Molecular Properties

Compound Name2-(4-methylphenyl)-3-(4-nitrophenyl)-6,7-dihydro-5H-1,4-diazepine
PubChem CID44563871
Molecular FormulaC18H17N3O2
Molecular Weight307.35 g/mol
Exact Mass307.13
IUPAC Name2-(4-methylphenyl)-3-(4-nitrophenyl)-6,7-dihydro-5H-1,4-diazepine
SMILESCc1ccc(C2=NCCCN=C2c2ccc([N+](=O)[O-])cc2)cc1
InChIInChI=1S/C18H17N3O2/c1-13-3-5-14(6-4-13)17-18(20-12-2-11-19-17)15-7-9-16(10-8-15)21(22)23/h3-10H,2,11-12H2,1H3
InChIKeyRAAZAMKULKNNAE-UHFFFAOYSA-N
XLogP3.59
TPSA67.86 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500307.35
LogP ≤ 53.59
H-Bond Donors ≤ 50
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 2-(4-methylphenyl)-3-(4-nitrophenyl)-6,7-dihydro-5H-1,4-diazepine?
The IUPAC name of 2-(4-methylphenyl)-3-(4-nitrophenyl)-6,7-dihydro-5H-1,4-diazepine (CID 44563871) is 2-(4-methylphenyl)-3-(4-nitrophenyl)-6,7-dihydro-5H-1,4-diazepine.
What is the SMILES notation for 2-(4-methylphenyl)-3-(4-nitrophenyl)-6,7-dihydro-5H-1,4-diazepine?
The canonical SMILES for 2-(4-methylphenyl)-3-(4-nitrophenyl)-6,7-dihydro-5H-1,4-diazepine is Cc1ccc(C2=NCCCN=C2c2ccc([N+](=O)[O-])cc2)cc1.
What is the InChIKey of 2-(4-methylphenyl)-3-(4-nitrophenyl)-6,7-dihydro-5H-1,4-diazepine?
The InChIKey is RAAZAMKULKNNAE-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H17N3O2/c1-13-3-5-14(6-4-13)17-18(20-12-2-11-19-17)15-7-9-16(10-8-15)21(22)23/h3-10H,2,11-12H2,1H3.
What are the key properties of 2-(4-methylphenyl)-3-(4-nitrophenyl)-6,7-dihydro-5H-1,4-diazepine?
2-(4-methylphenyl)-3-(4-nitrophenyl)-6,7-dihydro-5H-1,4-diazepine has a molecular weight of 307.35 g/mol, XLogP of 3.59, 3 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(4-methylphenyl)-3-(4-nitrophenyl)-6,7-dihydro-5H-1,4-diazepine is sourced from PubChem (CID 44563871), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).