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

C13H16N4O2 — CID 9311454

IUPAC2-(4-methyl-1,4-diazepan-1-yl)-5-nitrobenzonitrile
SMILESCN1CCCN(c2ccc([N+](=O)[O-])cc2C#N)CC1
InChIInChI=1S/C13H16N4O2/c1-15-5-2-6-16(8-7-15)13-4-3-12(17(18)19)9-11(13)10-14/h3-4,9H,2,5-8H2,1H3
InChIKeyMDICUXKPVNQYRS-UHFFFAOYSA-N
MW260.30 g/mol
LogP1.61
Rot. Bonds2

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

2-(4-methyl-1,4-diazepan-1-yl)-5-nitrobenzonitrile (PubChem CID 9311454) has the molecular formula C13H16N4O2 and a molecular weight of 260.30 g/mol. Its IUPAC name is 2-(4-methyl-1,4-diazepan-1-yl)-5-nitrobenzonitrile.

Molecular Properties

Compound Name2-(4-methyl-1,4-diazepan-1-yl)-5-nitrobenzonitrile
PubChem CID9311454
Molecular FormulaC13H16N4O2
Molecular Weight260.30 g/mol
Exact Mass260.13
IUPAC Name2-(4-methyl-1,4-diazepan-1-yl)-5-nitrobenzonitrile
SMILESCN1CCCN(c2ccc([N+](=O)[O-])cc2C#N)CC1
InChIInChI=1S/C13H16N4O2/c1-15-5-2-6-16(8-7-15)13-4-3-12(17(18)19)9-11(13)10-14/h3-4,9H,2,5-8H2,1H3
InChIKeyMDICUXKPVNQYRS-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': '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

2-(4,4-diethylpiperidin-1-yl)-5-nitrobenzonitrile
CID 115501196
5-nitro-2-(3,3,4-trimethylpiperazin-1-yl)benzonitrile
CID 115501219
5-amino-2-(4-methyl-1,4-diazepan-1-yl)benzonitrile
CID 61283993
5-nitro-2-(1,4-thiazepan-4-yl)benzonitrile
CID 51081398
5-nitro-2-[4-(pyrrolidine-1-carbonyl)piperazin-1-yl]benzonitrile
CID 18280249
5-nitro-2-(4-propylazepan-1-yl)benzonitrile
CID 78985773
2-(4-cyclopropylpiperazin-1-yl)-5-nitrobenzonitrile
CID 47453669
5-(4-methyl-1,4-diazepan-1-yl)-2-nitrobenzonitrile
CID 115500909
2-[4-(azepan-1-ylsulfonyl)piperazin-1-yl]-5-nitrobenzonitrile
CID 30012579
2-[4-(4-chlorophenyl)piperazin-1-yl]-5-nitrobenzonitrile
CID 17221369
4-(2-cyano-4-nitrophenyl)-N-ethylpiperazine-1-carboxamide
CID 78818906
2-(4-hydroxypiperidin-1-yl)-5-nitrobenzonitrile
CID 17221373

Frequently Asked Questions

What is the IUPAC name of 2-(4-methyl-1,4-diazepan-1-yl)-5-nitrobenzonitrile?
The IUPAC name of 2-(4-methyl-1,4-diazepan-1-yl)-5-nitrobenzonitrile (CID 9311454) is 2-(4-methyl-1,4-diazepan-1-yl)-5-nitrobenzonitrile.
What is the SMILES notation for 2-(4-methyl-1,4-diazepan-1-yl)-5-nitrobenzonitrile?
The canonical SMILES for 2-(4-methyl-1,4-diazepan-1-yl)-5-nitrobenzonitrile is CN1CCCN(c2ccc([N+](=O)[O-])cc2C#N)CC1.
What is the InChIKey of 2-(4-methyl-1,4-diazepan-1-yl)-5-nitrobenzonitrile?
The InChIKey is MDICUXKPVNQYRS-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H16N4O2/c1-15-5-2-6-16(8-7-15)13-4-3-12(17(18)19)9-11(13)10-14/h3-4,9H,2,5-8H2,1H3.
What are the key properties of 2-(4-methyl-1,4-diazepan-1-yl)-5-nitrobenzonitrile?
2-(4-methyl-1,4-diazepan-1-yl)-5-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 2-(4-methyl-1,4-diazepan-1-yl)-5-nitrobenzonitrile is sourced from PubChem (CID 9311454), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).