3-nitro-4-[[4-(pyridin-3-ylmethoxy)phenyl]methylamino]benzonitrile

C20H16N4O3 — CID 60505456

IUPAC3-nitro-4-[[4-(pyridin-3-ylmethoxy)phenyl]methylamino]benzonitrile
SMILESN#Cc1ccc(NCc2ccc(OCc3cccnc3)cc2)c([N+](=O)[O-])c1
InChIInChI=1S/C20H16N4O3/c21-11-16-5-8-19(20(10-16)24(25)26)23-13-15-3-6-18(7-4-15)27-14-17-2-1-9-22-12-17/h1-10,12,23H,13-14H2
InChIKeyNAHKHIYRZBJWKS-UHFFFAOYSA-N
MW360.37 g/mol
LogP4.05
Rot. Bonds7

About 3-nitro-4-[[4-(pyridin-3-ylmethoxy)phenyl]methylamino]benzonitrile

3-nitro-4-[[4-(pyridin-3-ylmethoxy)phenyl]methylamino]benzonitrile (PubChem CID 60505456) has the molecular formula C20H16N4O3 and a molecular weight of 360.37 g/mol. Its IUPAC name is 3-nitro-4-[[4-(pyridin-3-ylmethoxy)phenyl]methylamino]benzonitrile.

Molecular Properties

Compound Name3-nitro-4-[[4-(pyridin-3-ylmethoxy)phenyl]methylamino]benzonitrile
PubChem CID60505456
Molecular FormulaC20H16N4O3
Molecular Weight360.37 g/mol
Exact Mass360.12
IUPAC Name3-nitro-4-[[4-(pyridin-3-ylmethoxy)phenyl]methylamino]benzonitrile
SMILESN#Cc1ccc(NCc2ccc(OCc3cccnc3)cc2)c([N+](=O)[O-])c1
InChIInChI=1S/C20H16N4O3/c21-11-16-5-8-19(20(10-16)24(25)26)23-13-15-3-6-18(7-4-15)27-14-17-2-1-9-22-12-17/h1-10,12,23H,13-14H2
InChIKeyNAHKHIYRZBJWKS-UHFFFAOYSA-N
XLogP4.05
TPSA101.08 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500360.37
LogP ≤ 54.05
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'}

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Related Compounds

3-nitro-4-(pyridin-4-ylmethylamino)benzonitrile
CID 43395203
3-[2-nitro-4-(trifluoromethyl)anilino]-N-[[4-(pyridin-3-ylmethoxy)phenyl]methyl]propanamide
CID 46476014
3-nitro-4-(pyridin-2-ylmethylamino)benzonitrile
CID 24903012
3-nitro-4-(pyridin-3-ylamino)benzonitrile
CID 58408467
3-[(4-methoxyphenyl)methylamino]-4-nitrobenzonitrile
CID 104713419
4-[(2-nitroanilino)methyl]benzonitrile
CID 43718158
3-nitro-4-[[3-(trifluoromethyl)phenyl]methylamino]benzonitrile
CID 43025683
3-[(3-fluoro-4-nitrophenoxy)methyl]pyridine
CID 22010197
N-methyl-3-nitro-4-(pyridin-3-ylmethylamino)benzamide
CID 78969725
4-[(5-bromo-2-pyridinyl)methylamino]-3-nitrobenzonitrile
CID 78965249
4-[[2-(methoxymethyl)phenyl]methylamino]-3-nitrobenzonitrile
CID 34002817
4-[(2-methyl-1H-imidazol-5-yl)methylamino]-3-nitrobenzonitrile
CID 78965596

Frequently Asked Questions

What is the IUPAC name of 3-nitro-4-[[4-(pyridin-3-ylmethoxy)phenyl]methylamino]benzonitrile?
The IUPAC name of 3-nitro-4-[[4-(pyridin-3-ylmethoxy)phenyl]methylamino]benzonitrile (CID 60505456) is 3-nitro-4-[[4-(pyridin-3-ylmethoxy)phenyl]methylamino]benzonitrile.
What is the SMILES notation for 3-nitro-4-[[4-(pyridin-3-ylmethoxy)phenyl]methylamino]benzonitrile?
The canonical SMILES for 3-nitro-4-[[4-(pyridin-3-ylmethoxy)phenyl]methylamino]benzonitrile is N#Cc1ccc(NCc2ccc(OCc3cccnc3)cc2)c([N+](=O)[O-])c1.
What is the InChIKey of 3-nitro-4-[[4-(pyridin-3-ylmethoxy)phenyl]methylamino]benzonitrile?
The InChIKey is NAHKHIYRZBJWKS-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H16N4O3/c21-11-16-5-8-19(20(10-16)24(25)26)23-13-15-3-6-18(7-4-15)27-14-17-2-1-9-22-12-17/h1-10,12,23H,13-14H2.
What are the key properties of 3-nitro-4-[[4-(pyridin-3-ylmethoxy)phenyl]methylamino]benzonitrile?
3-nitro-4-[[4-(pyridin-3-ylmethoxy)phenyl]methylamino]benzonitrile has a molecular weight of 360.37 g/mol, XLogP of 4.05, 7 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 3-nitro-4-[[4-(pyridin-3-ylmethoxy)phenyl]methylamino]benzonitrile is sourced from PubChem (CID 60505456), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).