3-(3-nitro-2-pyridinyl)-1,2,4,5-tetrahydro-3-benzazepine

C15H15N3O2 — CID 22003999

IUPAC3-(3-nitro-2-pyridinyl)-1,2,4,5-tetrahydro-3-benzazepine
SMILESO=[N+]([O-])c1cccnc1N1CCc2ccccc2CC1
InChIInChI=1S/C15H15N3O2/c19-18(20)14-6-3-9-16-15(14)17-10-7-12-4-1-2-5-13(12)8-11-17/h1-6,9H,7-8,10-11H2
InChIKeyKTDVQMANEKVWLS-UHFFFAOYSA-N
MW269.30 g/mol
LogP2.60
Rot. Bonds2

About 3-(3-nitro-2-pyridinyl)-1,2,4,5-tetrahydro-3-benzazepine

3-(3-nitro-2-pyridinyl)-1,2,4,5-tetrahydro-3-benzazepine (PubChem CID 22003999) has the molecular formula C15H15N3O2 and a molecular weight of 269.30 g/mol. Its IUPAC name is 3-(3-nitro-2-pyridinyl)-1,2,4,5-tetrahydro-3-benzazepine.

Molecular Properties

Compound Name3-(3-nitro-2-pyridinyl)-1,2,4,5-tetrahydro-3-benzazepine
PubChem CID22003999
Molecular FormulaC15H15N3O2
Molecular Weight269.30 g/mol
Exact Mass269.12
IUPAC Name3-(3-nitro-2-pyridinyl)-1,2,4,5-tetrahydro-3-benzazepine
SMILESO=[N+]([O-])c1cccnc1N1CCc2ccccc2CC1
InChIInChI=1S/C15H15N3O2/c19-18(20)14-6-3-9-16-15(14)17-10-7-12-4-1-2-5-13(12)8-11-17/h1-6,9H,7-8,10-11H2
InChIKeyKTDVQMANEKVWLS-UHFFFAOYSA-N
XLogP2.60
TPSA59.27 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500269.30
LogP ≤ 52.60
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'}

Analyze 3-(3-nitro-2-pyridinyl)-1,2,4,5-tetrahydro-3-benzazepine with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

3-(5-nitropyrimidin-4-yl)-1,2,4,5-tetrahydro-3-benzazepine
CID 141010664
1-methyl-2-(3-nitro-2-pyridinyl)-3,4-dihydro-1H-isoquinoline
CID 67142862
1-cyclopropyl-2-(3-nitro-2-pyridinyl)-3,4-dihydro-1H-isoquinoline
CID 67140949
1-(3-nitro-2-pyridinyl)piperidine-4-carbonitrile
CID 2806149
methyl-[4-(3-nitro-2-pyridinyl)piperazin-1-yl]borinic acid
CID 20763912
2-(3,3-difluoropyrrolidin-1-yl)-3-nitropyridine
CID 86811016
2-(2-methylaziridin-1-yl)-3-nitropyridine
CID 10921096
1-[2-(3-nitro-2-pyridinyl)-3,4-dihydro-1H-isoquinolin-5-yl]-3-phenylurea
CID 133295953
1-(2-methylpropyl)-4-(3-nitro-2-pyridinyl)piperazine
CID 165448313
1-(bromomethylsulfonyl)-4-(3-nitro-2-pyridinyl)piperazine
CID 83084840
2-amino-1-[4-(3-nitro-2-pyridinyl)piperazin-1-yl]propan-1-one
CID 61260513
1-[(2-fluorophenyl)methyl]-4-(3-nitro-2-pyridinyl)piperazine
CID 9109597

Frequently Asked Questions

What is the IUPAC name of 3-(3-nitro-2-pyridinyl)-1,2,4,5-tetrahydro-3-benzazepine?
The IUPAC name of 3-(3-nitro-2-pyridinyl)-1,2,4,5-tetrahydro-3-benzazepine (CID 22003999) is 3-(3-nitro-2-pyridinyl)-1,2,4,5-tetrahydro-3-benzazepine.
What is the SMILES notation for 3-(3-nitro-2-pyridinyl)-1,2,4,5-tetrahydro-3-benzazepine?
The canonical SMILES for 3-(3-nitro-2-pyridinyl)-1,2,4,5-tetrahydro-3-benzazepine is O=[N+]([O-])c1cccnc1N1CCc2ccccc2CC1.
What is the InChIKey of 3-(3-nitro-2-pyridinyl)-1,2,4,5-tetrahydro-3-benzazepine?
The InChIKey is KTDVQMANEKVWLS-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H15N3O2/c19-18(20)14-6-3-9-16-15(14)17-10-7-12-4-1-2-5-13(12)8-11-17/h1-6,9H,7-8,10-11H2.
What are the key properties of 3-(3-nitro-2-pyridinyl)-1,2,4,5-tetrahydro-3-benzazepine?
3-(3-nitro-2-pyridinyl)-1,2,4,5-tetrahydro-3-benzazepine has a molecular weight of 269.30 g/mol, XLogP of 2.60, 2 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(3-nitro-2-pyridinyl)-1,2,4,5-tetrahydro-3-benzazepine is sourced from PubChem (CID 22003999), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).