5-nitro-2-(oxan-3-ylmethylamino)benzonitrile

C13H15N3O3 — CID 47292423

IUPAC5-nitro-2-(oxan-3-ylmethylamino)benzonitrile
SMILESN#Cc1cc([N+](=O)[O-])ccc1NCC1CCCOC1
InChIInChI=1S/C13H15N3O3/c14-7-11-6-12(16(17)18)3-4-13(11)15-8-10-2-1-5-19-9-10/h3-4,6,10,15H,1-2,5,8-9H2
InChIKeyZUYGGDLIIMHIOV-UHFFFAOYSA-N
MW261.28 g/mol
LogP2.30
Rot. Bonds4

About 5-nitro-2-(oxan-3-ylmethylamino)benzonitrile

5-nitro-2-(oxan-3-ylmethylamino)benzonitrile (PubChem CID 47292423) has the molecular formula C13H15N3O3 and a molecular weight of 261.28 g/mol. Its IUPAC name is 5-nitro-2-(oxan-3-ylmethylamino)benzonitrile.

Molecular Properties

Compound Name5-nitro-2-(oxan-3-ylmethylamino)benzonitrile
PubChem CID47292423
Molecular FormulaC13H15N3O3
Molecular Weight261.28 g/mol
Exact Mass261.11
IUPAC Name5-nitro-2-(oxan-3-ylmethylamino)benzonitrile
SMILESN#Cc1cc([N+](=O)[O-])ccc1NCC1CCCOC1
InChIInChI=1S/C13H15N3O3/c14-7-11-6-12(16(17)18)3-4-13(11)15-8-10-2-1-5-19-9-10/h3-4,6,10,15H,1-2,5,8-9H2
InChIKeyZUYGGDLIIMHIOV-UHFFFAOYSA-N
XLogP2.30
TPSA88.19 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500261.28
LogP ≤ 52.30
H-Bond Donors ≤ 51
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

2,4-dinitro-N-(oxan-3-ylmethyl)aniline
CID 47292421
2-fluoro-4-nitro-N-(oxan-3-ylmethyl)aniline
CID 54906134
2-chloro-4-nitro-N-(oxan-3-ylmethyl)aniline
CID 61020966
5-nitro-2-[2-(oxolan-2-yl)ethylamino]benzonitrile
CID 51076332
2-[(3-hydroxycyclobutyl)methylamino]-5-nitrobenzonitrile
CID 66006135
4-iodo-2-nitro-N-(oxan-3-ylmethyl)aniline
CID 47292873
4-nitro-3-(oxan-3-ylmethylamino)benzamide
CID 82995576
5-nitro-2-[(5-nitrofuran-2-yl)methylamino]benzonitrile
CID 43790290
2-[(1-methylpyrrolidin-2-yl)methylamino]-5-nitrobenzonitrile
CID 47078600
3-fluoro-2-nitro-N-(oxan-3-ylmethyl)aniline
CID 61020278
4-ethoxy-2-nitro-N-(oxan-3-ylmethyl)aniline
CID 63740388
5-nitro-2-[3-(1,4-oxazepan-4-yl)propylamino]benzonitrile
CID 139017550

Frequently Asked Questions

What is the IUPAC name of 5-nitro-2-(oxan-3-ylmethylamino)benzonitrile?
The IUPAC name of 5-nitro-2-(oxan-3-ylmethylamino)benzonitrile (CID 47292423) is 5-nitro-2-(oxan-3-ylmethylamino)benzonitrile.
What is the SMILES notation for 5-nitro-2-(oxan-3-ylmethylamino)benzonitrile?
The canonical SMILES for 5-nitro-2-(oxan-3-ylmethylamino)benzonitrile is N#Cc1cc([N+](=O)[O-])ccc1NCC1CCCOC1.
What is the InChIKey of 5-nitro-2-(oxan-3-ylmethylamino)benzonitrile?
The InChIKey is ZUYGGDLIIMHIOV-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H15N3O3/c14-7-11-6-12(16(17)18)3-4-13(11)15-8-10-2-1-5-19-9-10/h3-4,6,10,15H,1-2,5,8-9H2.
What are the key properties of 5-nitro-2-(oxan-3-ylmethylamino)benzonitrile?
5-nitro-2-(oxan-3-ylmethylamino)benzonitrile has a molecular weight of 261.28 g/mol, XLogP of 2.30, 4 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 5-nitro-2-(oxan-3-ylmethylamino)benzonitrile is sourced from PubChem (CID 47292423), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).