5-(4-methyl-1,4-diazepan-1-yl)-2-nitrobenzonitrile

C13H16N4O2 — CID 115500909

IUPAC5-(4-methyl-1,4-diazepan-1-yl)-2-nitrobenzonitrile
SMILESCN1CCCN(c2ccc([N+](=O)[O-])c(C#N)c2)CC1
InChIInChI=1S/C13H16N4O2/c1-15-5-2-6-16(8-7-15)12-3-4-13(17(18)19)11(9-12)10-14/h3-4,9H,2,5-8H2,1H3
InChIKeyRKGNRCZXWLNOOS-UHFFFAOYSA-N
MW260.30 g/mol
LogP1.61
Rot. Bonds2

About 5-(4-methyl-1,4-diazepan-1-yl)-2-nitrobenzonitrile

5-(4-methyl-1,4-diazepan-1-yl)-2-nitrobenzonitrile (PubChem CID 115500909) has the molecular formula C13H16N4O2 and a molecular weight of 260.30 g/mol. Its IUPAC name is 5-(4-methyl-1,4-diazepan-1-yl)-2-nitrobenzonitrile.

Molecular Properties

Compound Name5-(4-methyl-1,4-diazepan-1-yl)-2-nitrobenzonitrile
PubChem CID115500909
Molecular FormulaC13H16N4O2
Molecular Weight260.30 g/mol
Exact Mass260.13
IUPAC Name5-(4-methyl-1,4-diazepan-1-yl)-2-nitrobenzonitrile
SMILESCN1CCCN(c2ccc([N+](=O)[O-])c(C#N)c2)CC1
InChIInChI=1S/C13H16N4O2/c1-15-5-2-6-16(8-7-15)12-3-4-13(17(18)19)11(9-12)10-14/h3-4,9H,2,5-8H2,1H3
InChIKeyRKGNRCZXWLNOOS-UHFFFAOYSA-N
XLogP1.61
TPSA73.41 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds2
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500260.30
LogP ≤ 51.61
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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

5-(4-butan-2-ylpiperazin-1-yl)-2-nitrobenzonitrile
CID 115501168
1-methyl-4-[3-(4-methylpiperazin-1-yl)-4-nitrophenyl]piperazine
CID 2888142
5-(4-aminopiperidin-1-yl)-2-nitrobenzonitrile
CID 115500461
2-(4-methyl-1,4-diazepan-1-yl)-5-nitrobenzonitrile
CID 9311454
4-(4-methylpiperazin-1-yl)benzene-1,2-dicarbonitrile
CID 21029583
5-(3,3-dimethylpyrrolidin-1-yl)-2-nitrobenzonitrile
CID 113324277
5-[4-(methoxymethyl)piperidin-1-yl]-2-nitrobenzonitrile
CID 115349384
2-nitro-5-(3-oxo-1,4-diazepan-1-yl)benzonitrile
CID 115501253
5-[4-(aminomethyl)piperidin-1-yl]-2-nitrobenzonitrile
CID 115500483
5-(3-methylpiperazin-1-yl)-2-nitrobenzonitrile
CID 115500018
5-[3-(2-aminoethyl)piperidin-1-yl]-2-nitrobenzonitrile
CID 115500524
5-[4-hydroxy-4-(trifluoromethyl)piperidin-1-yl]-2-nitrobenzonitrile
CID 75523733

Frequently Asked Questions

What is the IUPAC name of 5-(4-methyl-1,4-diazepan-1-yl)-2-nitrobenzonitrile?
The IUPAC name of 5-(4-methyl-1,4-diazepan-1-yl)-2-nitrobenzonitrile (CID 115500909) is 5-(4-methyl-1,4-diazepan-1-yl)-2-nitrobenzonitrile.
What is the SMILES notation for 5-(4-methyl-1,4-diazepan-1-yl)-2-nitrobenzonitrile?
The canonical SMILES for 5-(4-methyl-1,4-diazepan-1-yl)-2-nitrobenzonitrile is CN1CCCN(c2ccc([N+](=O)[O-])c(C#N)c2)CC1.
What is the InChIKey of 5-(4-methyl-1,4-diazepan-1-yl)-2-nitrobenzonitrile?
The InChIKey is RKGNRCZXWLNOOS-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H16N4O2/c1-15-5-2-6-16(8-7-15)12-3-4-13(17(18)19)11(9-12)10-14/h3-4,9H,2,5-8H2,1H3.
What are the key properties of 5-(4-methyl-1,4-diazepan-1-yl)-2-nitrobenzonitrile?
5-(4-methyl-1,4-diazepan-1-yl)-2-nitrobenzonitrile has a molecular weight of 260.30 g/mol, XLogP of 1.61, 2 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 5-(4-methyl-1,4-diazepan-1-yl)-2-nitrobenzonitrile is sourced from PubChem (CID 115500909), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).