5-nitro-2-(4-propylazepan-1-yl)benzonitrile

C16H21N3O2 — CID 78985773

IUPAC5-nitro-2-(4-propylazepan-1-yl)benzonitrile
SMILESCCCC1CCCN(c2ccc([N+](=O)[O-])cc2C#N)CC1
InChIInChI=1S/C16H21N3O2/c1-2-4-13-5-3-9-18(10-8-13)16-7-6-15(19(20)21)11-14(16)12-17/h6-7,11,13H,2-5,8-10H2,1H3
InChIKeyBRPUGRDFKVIMBH-UHFFFAOYSA-N
MW287.36 g/mol
LogP3.87
Rot. Bonds4

About 5-nitro-2-(4-propylazepan-1-yl)benzonitrile

5-nitro-2-(4-propylazepan-1-yl)benzonitrile (PubChem CID 78985773) has the molecular formula C16H21N3O2 and a molecular weight of 287.36 g/mol. Its IUPAC name is 5-nitro-2-(4-propylazepan-1-yl)benzonitrile.

Molecular Properties

Compound Name5-nitro-2-(4-propylazepan-1-yl)benzonitrile
PubChem CID78985773
Molecular FormulaC16H21N3O2
Molecular Weight287.36 g/mol
Exact Mass287.16
IUPAC Name5-nitro-2-(4-propylazepan-1-yl)benzonitrile
SMILESCCCC1CCCN(c2ccc([N+](=O)[O-])cc2C#N)CC1
InChIInChI=1S/C16H21N3O2/c1-2-4-13-5-3-9-18(10-8-13)16-7-6-15(19(20)21)11-14(16)12-17/h6-7,11,13H,2-5,8-10H2,1H3
InChIKeyBRPUGRDFKVIMBH-UHFFFAOYSA-N
XLogP3.87
TPSA70.17 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500287.36
LogP ≤ 53.87
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'anil_di_alk_A(478)', 'substructure': 'N/A'}, {'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Related Compounds

1-(4-nitrophenyl)-4-propylazepane
CID 163444919
2-(4-methyl-1,4-diazepan-1-yl)-5-nitrobenzonitrile
CID 9311454
2-(4-hydroxypiperidin-1-yl)-5-nitrobenzonitrile
CID 17221373
2-(4,4-diethylpiperidin-1-yl)-5-nitrobenzonitrile
CID 115501196
2-(4-cyclopropylpiperazin-1-yl)-5-nitrobenzonitrile
CID 47453669
2-(4-formylpiperidin-1-yl)-5-nitrobenzonitrile
CID 62662736
2-[(3S)-3-aminopyrrolidin-1-yl]-5-nitrobenzonitrile
CID 67060532
2-amino-3-(4-propylazepan-1-yl)benzonitrile
CID 104716806
2-(4-ethyl-4-methylpiperidin-1-yl)-5-nitrobenzonitrile
CID 78916249
2-bromo-4-(4-propylazepan-1-yl)benzonitrile
CID 107276420
2-methyl-4-(4-propylazepan-1-yl)benzonitrile
CID 81282500
5-nitro-2-[4-(pyrrolidine-1-carbonyl)piperazin-1-yl]benzonitrile
CID 18280249

Frequently Asked Questions

What is the IUPAC name of 5-nitro-2-(4-propylazepan-1-yl)benzonitrile?
The IUPAC name of 5-nitro-2-(4-propylazepan-1-yl)benzonitrile (CID 78985773) is 5-nitro-2-(4-propylazepan-1-yl)benzonitrile.
What is the SMILES notation for 5-nitro-2-(4-propylazepan-1-yl)benzonitrile?
The canonical SMILES for 5-nitro-2-(4-propylazepan-1-yl)benzonitrile is CCCC1CCCN(c2ccc([N+](=O)[O-])cc2C#N)CC1.
What is the InChIKey of 5-nitro-2-(4-propylazepan-1-yl)benzonitrile?
The InChIKey is BRPUGRDFKVIMBH-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H21N3O2/c1-2-4-13-5-3-9-18(10-8-13)16-7-6-15(19(20)21)11-14(16)12-17/h6-7,11,13H,2-5,8-10H2,1H3.
What are the key properties of 5-nitro-2-(4-propylazepan-1-yl)benzonitrile?
5-nitro-2-(4-propylazepan-1-yl)benzonitrile has a molecular weight of 287.36 g/mol, XLogP of 3.87, 4 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 5-nitro-2-(4-propylazepan-1-yl)benzonitrile is sourced from PubChem (CID 78985773), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).