3-[(3-methoxyoxolan-3-yl)methylamino]-4-nitrobenzonitrile

C13H15N3O4 — CID 104762754

IUPAC3-[(3-methoxyoxolan-3-yl)methylamino]-4-nitrobenzonitrile
SMILESCOC1(CNc2cc(C#N)ccc2[N+](=O)[O-])CCOC1
InChIInChI=1S/C13H15N3O4/c1-19-13(4-5-20-9-13)8-15-11-6-10(7-14)2-3-12(11)16(17)18/h2-3,6,15H,4-5,8-9H2,1H3
InChIKeyXGHMJOWFZHYFNK-UHFFFAOYSA-N
MW277.28 g/mol
LogP1.68
Rot. Bonds5

About 3-[(3-methoxyoxolan-3-yl)methylamino]-4-nitrobenzonitrile

3-[(3-methoxyoxolan-3-yl)methylamino]-4-nitrobenzonitrile (PubChem CID 104762754) has the molecular formula C13H15N3O4 and a molecular weight of 277.28 g/mol. Its IUPAC name is 3-[(3-methoxyoxolan-3-yl)methylamino]-4-nitrobenzonitrile.

Molecular Properties

Compound Name3-[(3-methoxyoxolan-3-yl)methylamino]-4-nitrobenzonitrile
PubChem CID104762754
Molecular FormulaC13H15N3O4
Molecular Weight277.28 g/mol
Exact Mass277.11
IUPAC Name3-[(3-methoxyoxolan-3-yl)methylamino]-4-nitrobenzonitrile
SMILESCOC1(CNc2cc(C#N)ccc2[N+](=O)[O-])CCOC1
InChIInChI=1S/C13H15N3O4/c1-19-13(4-5-20-9-13)8-15-11-6-10(7-14)2-3-12(11)16(17)18/h2-3,6,15H,4-5,8-9H2,1H3
InChIKeyXGHMJOWFZHYFNK-UHFFFAOYSA-N
XLogP1.68
TPSA97.42 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500277.28
LogP ≤ 51.68
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

Analyze 3-[(3-methoxyoxolan-3-yl)methylamino]-4-nitrobenzonitrile with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

2-chloro-N-[(3-methoxyoxolan-3-yl)methyl]-4-nitroaniline
CID 104705574
2-fluoro-5-methoxy-N-[(3-methoxyoxolan-3-yl)methyl]-4-nitroaniline
CID 104705696
5-bromo-2-[(3-methoxyoxolan-3-yl)methylamino]benzonitrile
CID 104705560
4-[(4-methoxyoxan-4-yl)methylamino]-3-(trifluoromethyl)benzonitrile
CID 133400079
3-[(1-hydroxy-4-methylcyclohexyl)methylamino]-4-nitrobenzonitrile
CID 104713732
3-[(12-methyl-7,10-dioxadispiro[2.2.46.23]dodecan-12-yl)methylamino]-4-nitrobenzonitrile
CID 170942550
3-[(3-methoxyoxolan-3-yl)methylamino]pyridine-4-carbonitrile
CID 104705584
N-[(4-methoxyoxan-4-yl)methyl]-2-methyl-4-nitroaniline
CID 133399860
3-[(4-methoxyphenyl)methylamino]-4-nitrobenzonitrile
CID 104713419
5-fluoro-N-[(1-methoxycyclobutyl)methyl]-2-nitroaniline
CID 107302364
4-nitro-3-(propylamino)benzonitrile
CID 115763494
3-[(2-amino-2-methylpropyl)amino]-4-nitrobenzonitrile
CID 104713971

Frequently Asked Questions

What is the IUPAC name of 3-[(3-methoxyoxolan-3-yl)methylamino]-4-nitrobenzonitrile?
The IUPAC name of 3-[(3-methoxyoxolan-3-yl)methylamino]-4-nitrobenzonitrile (CID 104762754) is 3-[(3-methoxyoxolan-3-yl)methylamino]-4-nitrobenzonitrile.
What is the SMILES notation for 3-[(3-methoxyoxolan-3-yl)methylamino]-4-nitrobenzonitrile?
The canonical SMILES for 3-[(3-methoxyoxolan-3-yl)methylamino]-4-nitrobenzonitrile is COC1(CNc2cc(C#N)ccc2[N+](=O)[O-])CCOC1.
What is the InChIKey of 3-[(3-methoxyoxolan-3-yl)methylamino]-4-nitrobenzonitrile?
The InChIKey is XGHMJOWFZHYFNK-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H15N3O4/c1-19-13(4-5-20-9-13)8-15-11-6-10(7-14)2-3-12(11)16(17)18/h2-3,6,15H,4-5,8-9H2,1H3.
What are the key properties of 3-[(3-methoxyoxolan-3-yl)methylamino]-4-nitrobenzonitrile?
3-[(3-methoxyoxolan-3-yl)methylamino]-4-nitrobenzonitrile has a molecular weight of 277.28 g/mol, XLogP of 1.68, 5 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[(3-methoxyoxolan-3-yl)methylamino]-4-nitrobenzonitrile is sourced from PubChem (CID 104762754), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).