7-(4-nitrophenyl)-5-phenyl-2,3-dihydro-1H-1,4-diazepine;perchloric acid

C17H16ClN3O6 — CID 91800799

IUPAC7-(4-nitrophenyl)-5-phenyl-2,3-dihydro-1H-1,4-diazepine;perchloric acid
SMILESO=[N+]([O-])c1ccc(C2=CC(c3ccccc3)=NCCN2)cc1.[O-][Cl+3]([O-])([O-])O
InChIInChI=1S/C17H15N3O2.ClHO4/c21-20(22)15-8-6-14(7-9-15)17-12-16(18-10-11-19-17)13-4-2-1-3-5-13;2-1(3,4)5/h1-9,12,19H,10-11H2;(H,2,3,4,5)
InChIKeyGWAOHKBWJMUVIJ-UHFFFAOYSA-N
MW393.78 g/mol
LogP-1.10
Rot. Bonds3

About 7-(4-nitrophenyl)-5-phenyl-2,3-dihydro-1H-1,4-diazepine;perchloric acid

7-(4-nitrophenyl)-5-phenyl-2,3-dihydro-1H-1,4-diazepine;perchloric acid (PubChem CID 91800799) has the molecular formula C17H16ClN3O6 and a molecular weight of 393.78 g/mol. Its IUPAC name is 7-(4-nitrophenyl)-5-phenyl-2,3-dihydro-1H-1,4-diazepine;perchloric acid.

Molecular Properties

Compound Name7-(4-nitrophenyl)-5-phenyl-2,3-dihydro-1H-1,4-diazepine;perchloric acid
PubChem CID91800799
Molecular FormulaC17H16ClN3O6
Molecular Weight393.78 g/mol
Exact Mass393.07
IUPAC Name7-(4-nitrophenyl)-5-phenyl-2,3-dihydro-1H-1,4-diazepine;perchloric acid
SMILESO=[N+]([O-])c1ccc(C2=CC(c3ccccc3)=NCCN2)cc1.[O-][Cl+3]([O-])([O-])O
InChIInChI=1S/C17H15N3O2.ClHO4/c21-20(22)15-8-6-14(7-9-15)17-12-16(18-10-11-19-17)13-4-2-1-3-5-13;2-1(3,4)5/h1-9,12,19H,10-11H2;(H,2,3,4,5)
InChIKeyGWAOHKBWJMUVIJ-UHFFFAOYSA-N
XLogP-1.10
TPSA156.94 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds3
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500393.78
LogP ≤ 5-1.10
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

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-2,3-dihydro-1H-1,4-benzodiazepine
CID 4917312
4-[(4-nitrophenyl)methyl]-2,3,5,6,7,8-hexahydro-1H-cyclopenta[b]quinolin-9-imine;hydrochloride
CID 16192593
N,N'-bis[6-[(4-nitrophenyl)methylamino]hexyl]octane-1,8-diamine
CID 44380975
N,N'-bis[(4-nitrophenyl)methyl]butane-1,4-diamine
CID 44458571
N-(4-nitrobenzyl)-2-phenylethanamine
CID 2063806
N-[3-methyl-2,6-bis(4-nitrophenyl)piperidin-4-ylidene]hydroxylamine
CID 5724695
1-N,2-N-bis[(4-nitrophenyl)methyl]cyclohexane-1,2-diamine;hydrochloride
CID 53319701
2-(4-nitrophenyl)-4-phenyl-2,3-dihydro-1H-1,5-benzodiazepine
CID 2879881
CID 2818354
CID 2818354
N,N'-bis[(4-nitrophenyl)methyl]ethane-1,2-diamine;dihydrochloride
CID 51041227
N-[1-(4-nitrophenyl)but-3-enyl]aniline
CID 11000053
N~1~,N~2~-Bis[(2-nitrophenyl)methyl]ethane-1,2-diamine
CID 13205430

Frequently Asked Questions

What is the IUPAC name of 7-(4-nitrophenyl)-5-phenyl-2,3-dihydro-1H-1,4-diazepine;perchloric acid?
The IUPAC name of 7-(4-nitrophenyl)-5-phenyl-2,3-dihydro-1H-1,4-diazepine;perchloric acid (CID 91800799) is 7-(4-nitrophenyl)-5-phenyl-2,3-dihydro-1H-1,4-diazepine;perchloric acid.
What is the SMILES notation for 7-(4-nitrophenyl)-5-phenyl-2,3-dihydro-1H-1,4-diazepine;perchloric acid?
The canonical SMILES for 7-(4-nitrophenyl)-5-phenyl-2,3-dihydro-1H-1,4-diazepine;perchloric acid is O=[N+]([O-])c1ccc(C2=CC(c3ccccc3)=NCCN2)cc1.[O-][Cl+3]([O-])([O-])O.
What is the InChIKey of 7-(4-nitrophenyl)-5-phenyl-2,3-dihydro-1H-1,4-diazepine;perchloric acid?
The InChIKey is GWAOHKBWJMUVIJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H15N3O2.ClHO4/c21-20(22)15-8-6-14(7-9-15)17-12-16(18-10-11-19-17)13-4-2-1-3-5-13;2-1(3,4)5/h1-9,12,19H,10-11H2;(H,2,3,4,5).
What are the key properties of 7-(4-nitrophenyl)-5-phenyl-2,3-dihydro-1H-1,4-diazepine;perchloric acid?
7-(4-nitrophenyl)-5-phenyl-2,3-dihydro-1H-1,4-diazepine;perchloric acid has a molecular weight of 393.78 g/mol, XLogP of -1.10, 3 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 7-(4-nitrophenyl)-5-phenyl-2,3-dihydro-1H-1,4-diazepine;perchloric acid is sourced from PubChem (CID 91800799), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).