4-nitro-2-[3-(oxan-4-yloxy)propylamino]benzonitrile

C15H19N3O4 — CID 99814053

IUPAC4-nitro-2-[3-(oxan-4-yloxy)propylamino]benzonitrile
SMILESN#Cc1ccc([N+](=O)[O-])cc1NCCCOC1CCOCC1
InChIInChI=1S/C15H19N3O4/c16-11-12-2-3-13(18(19)20)10-15(12)17-6-1-7-22-14-4-8-21-9-5-14/h2-3,10,14,17H,1,4-9H2
InChIKeyYKBPVAUITBEBSC-UHFFFAOYSA-N
MW305.33 g/mol
LogP2.46
Rot. Bonds7

About 4-nitro-2-[3-(oxan-4-yloxy)propylamino]benzonitrile

4-nitro-2-[3-(oxan-4-yloxy)propylamino]benzonitrile (PubChem CID 99814053) has the molecular formula C15H19N3O4 and a molecular weight of 305.33 g/mol. Its IUPAC name is 4-nitro-2-[3-(oxan-4-yloxy)propylamino]benzonitrile.

Molecular Properties

Compound Name4-nitro-2-[3-(oxan-4-yloxy)propylamino]benzonitrile
PubChem CID99814053
Molecular FormulaC15H19N3O4
Molecular Weight305.33 g/mol
Exact Mass305.14
IUPAC Name4-nitro-2-[3-(oxan-4-yloxy)propylamino]benzonitrile
SMILESN#Cc1ccc([N+](=O)[O-])cc1NCCCOC1CCOCC1
InChIInChI=1S/C15H19N3O4/c16-11-12-2-3-13(18(19)20)10-15(12)17-6-1-7-22-14-4-8-21-9-5-14/h2-3,10,14,17H,1,4-9H2
InChIKeyYKBPVAUITBEBSC-UHFFFAOYSA-N
XLogP2.46
TPSA97.42 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500305.33
LogP ≤ 52.46
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

5-nitro-N-[3-(oxan-4-yloxy)propyl]pyridin-2-amine
CID 71996258
4-chloro-2-(3-piperidin-4-yloxypropylamino)benzonitrile
CID 63869174
2-(cyclopropylamino)-4-nitrobenzonitrile
CID 171316320
3-bromo-4-[3-(oxolan-3-yloxy)propylamino]benzonitrile
CID 122133808
5-nitro-2-[3-(1,4-oxazepan-4-yl)propylamino]benzonitrile
CID 139017550
N-(2-cyclopentyloxyethyl)-2-(difluoromethyl)-4-nitroaniline
CID 63828426
4-nitro-2-(oxan-4-yloxymethyl)aniline
CID 55044799
5-chloro-2-(3-cyclopentyloxypropylamino)benzonitrile
CID 133286015
5-nitro-2-[2-(oxolan-2-yl)ethylamino]benzonitrile
CID 51076332
5-nitro-2-[4-(oxolan-3-ylmethoxy)piperidin-1-yl]benzonitrile
CID 133453092
2-(2-cyclohexyloxyethylamino)-5-nitropyridine-3-carbonitrile
CID 62198247
4-fluoro-2-nitro-N-(3-piperidin-4-yloxypropyl)aniline
CID 63870853

Frequently Asked Questions

What is the IUPAC name of 4-nitro-2-[3-(oxan-4-yloxy)propylamino]benzonitrile?
The IUPAC name of 4-nitro-2-[3-(oxan-4-yloxy)propylamino]benzonitrile (CID 99814053) is 4-nitro-2-[3-(oxan-4-yloxy)propylamino]benzonitrile.
What is the SMILES notation for 4-nitro-2-[3-(oxan-4-yloxy)propylamino]benzonitrile?
The canonical SMILES for 4-nitro-2-[3-(oxan-4-yloxy)propylamino]benzonitrile is N#Cc1ccc([N+](=O)[O-])cc1NCCCOC1CCOCC1.
What is the InChIKey of 4-nitro-2-[3-(oxan-4-yloxy)propylamino]benzonitrile?
The InChIKey is YKBPVAUITBEBSC-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H19N3O4/c16-11-12-2-3-13(18(19)20)10-15(12)17-6-1-7-22-14-4-8-21-9-5-14/h2-3,10,14,17H,1,4-9H2.
What are the key properties of 4-nitro-2-[3-(oxan-4-yloxy)propylamino]benzonitrile?
4-nitro-2-[3-(oxan-4-yloxy)propylamino]benzonitrile has a molecular weight of 305.33 g/mol, XLogP of 2.46, 7 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 4-nitro-2-[3-(oxan-4-yloxy)propylamino]benzonitrile is sourced from PubChem (CID 99814053), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).