5-nitro-2-[3-(1,4-oxazepan-4-yl)propylamino]benzonitrile

C15H20N4O3 — CID 139017550

IUPAC5-nitro-2-[3-(1,4-oxazepan-4-yl)propylamino]benzonitrile
SMILESN#Cc1cc([N+](=O)[O-])ccc1NCCCN1CCCOCC1
InChIInChI=1S/C15H20N4O3/c16-12-13-11-14(19(20)21)3-4-15(13)17-5-1-6-18-7-2-9-22-10-8-18/h3-4,11,17H,1-2,5-10H2
InChIKeyZFXYGVCDZIHKLA-UHFFFAOYSA-N
MW304.35 g/mol
LogP1.99
Rot. Bonds6

About 5-nitro-2-[3-(1,4-oxazepan-4-yl)propylamino]benzonitrile

5-nitro-2-[3-(1,4-oxazepan-4-yl)propylamino]benzonitrile (PubChem CID 139017550) has the molecular formula C15H20N4O3 and a molecular weight of 304.35 g/mol. Its IUPAC name is 5-nitro-2-[3-(1,4-oxazepan-4-yl)propylamino]benzonitrile.

Molecular Properties

Compound Name5-nitro-2-[3-(1,4-oxazepan-4-yl)propylamino]benzonitrile
PubChem CID139017550
Molecular FormulaC15H20N4O3
Molecular Weight304.35 g/mol
Exact Mass304.15
IUPAC Name5-nitro-2-[3-(1,4-oxazepan-4-yl)propylamino]benzonitrile
SMILESN#Cc1cc([N+](=O)[O-])ccc1NCCCN1CCCOCC1
InChIInChI=1S/C15H20N4O3/c16-12-13-11-14(19(20)21)3-4-15(13)17-5-1-6-18-7-2-9-22-10-8-18/h3-4,11,17H,1-2,5-10H2
InChIKeyZFXYGVCDZIHKLA-UHFFFAOYSA-N
XLogP1.99
TPSA91.43 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500304.35
LogP ≤ 51.99
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', '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-fluoro-N-(3-morpholin-4-ylpropyl)-4-nitroaniline
CID 2927743
5-methyl-2-(3-morpholin-4-ylpropylamino)benzonitrile
CID 107927013
methyl 1-[3-(2-cyano-4-nitroanilino)propyl]piperidine-4-carboxylate
CID 75415501
5-nitro-2-(3-trimethylsilylpropylamino)benzonitrile
CID 100670079
5-formyl-2-(2-morpholin-4-ylethylamino)benzonitrile
CID 173164163
5-nitro-2-(oxan-3-ylmethylamino)benzonitrile
CID 47292423
5-nitro-2-[2-(oxolan-2-yl)ethylamino]benzonitrile
CID 51076332
2-[[4-(methylsulfonylmethyl)oxan-4-yl]methylamino]-5-nitrobenzonitrile
CID 133405752
7-(2-cyano-4-nitroanilino)heptanoic acid
CID 24695067
6-(3-morpholin-4-ylpropylamino)-3-nitropyridine-2-carbonitrile
CID 103471217
N-(3-morpholin-4-ylpropyl)-2-nitrothiophen-3-amine
CID 3078806
2-amino-3-(3-morpholin-4-ylpropylamino)benzonitrile
CID 104716278

Frequently Asked Questions

What is the IUPAC name of 5-nitro-2-[3-(1,4-oxazepan-4-yl)propylamino]benzonitrile?
The IUPAC name of 5-nitro-2-[3-(1,4-oxazepan-4-yl)propylamino]benzonitrile (CID 139017550) is 5-nitro-2-[3-(1,4-oxazepan-4-yl)propylamino]benzonitrile.
What is the SMILES notation for 5-nitro-2-[3-(1,4-oxazepan-4-yl)propylamino]benzonitrile?
The canonical SMILES for 5-nitro-2-[3-(1,4-oxazepan-4-yl)propylamino]benzonitrile is N#Cc1cc([N+](=O)[O-])ccc1NCCCN1CCCOCC1.
What is the InChIKey of 5-nitro-2-[3-(1,4-oxazepan-4-yl)propylamino]benzonitrile?
The InChIKey is ZFXYGVCDZIHKLA-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H20N4O3/c16-12-13-11-14(19(20)21)3-4-15(13)17-5-1-6-18-7-2-9-22-10-8-18/h3-4,11,17H,1-2,5-10H2.
What are the key properties of 5-nitro-2-[3-(1,4-oxazepan-4-yl)propylamino]benzonitrile?
5-nitro-2-[3-(1,4-oxazepan-4-yl)propylamino]benzonitrile has a molecular weight of 304.35 g/mol, XLogP of 1.99, 6 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 5-nitro-2-[3-(1,4-oxazepan-4-yl)propylamino]benzonitrile is sourced from PubChem (CID 139017550), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).