5-nitro-2-[(4-pyridin-3-ylphenyl)methylamino]benzonitrile

C19H14N4O2 — CID 133332770

IUPAC5-nitro-2-[(4-pyridin-3-ylphenyl)methylamino]benzonitrile
SMILESN#Cc1cc([N+](=O)[O-])ccc1NCc1ccc(-c2cccnc2)cc1
InChIInChI=1S/C19H14N4O2/c20-11-17-10-18(23(24)25)7-8-19(17)22-12-14-3-5-15(6-4-14)16-2-1-9-21-13-16/h1-10,13,22H,12H2
InChIKeyDFKOIRJEENMUPL-UHFFFAOYSA-N
MW330.35 g/mol
LogP4.14
Rot. Bonds5

About 5-nitro-2-[(4-pyridin-3-ylphenyl)methylamino]benzonitrile

5-nitro-2-[(4-pyridin-3-ylphenyl)methylamino]benzonitrile (PubChem CID 133332770) has the molecular formula C19H14N4O2 and a molecular weight of 330.35 g/mol. Its IUPAC name is 5-nitro-2-[(4-pyridin-3-ylphenyl)methylamino]benzonitrile.

Molecular Properties

Compound Name5-nitro-2-[(4-pyridin-3-ylphenyl)methylamino]benzonitrile
PubChem CID133332770
Molecular FormulaC19H14N4O2
Molecular Weight330.35 g/mol
Exact Mass330.11
IUPAC Name5-nitro-2-[(4-pyridin-3-ylphenyl)methylamino]benzonitrile
SMILESN#Cc1cc([N+](=O)[O-])ccc1NCc1ccc(-c2cccnc2)cc1
InChIInChI=1S/C19H14N4O2/c20-11-17-10-18(23(24)25)7-8-19(17)22-12-14-3-5-15(6-4-14)16-2-1-9-21-13-16/h1-10,13,22H,12H2
InChIKeyDFKOIRJEENMUPL-UHFFFAOYSA-N
XLogP4.14
TPSA91.85 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500330.35
LogP ≤ 54.14
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-(1H-imidazol-2-yl)phenyl]methylamino]-5-nitrobenzonitrile
CID 167809942
1-[3-nitro-4-[(4-pyridin-3-ylphenyl)methylamino]phenyl]ethanone
CID 133332757
2-[(3,4-dichlorophenyl)methylamino]-5-nitrobenzonitrile
CID 43742415
5-nitro-2-(pyridin-3-ylmethylamino)pyridine-3-carbonitrile
CID 55021305
4-(difluoromethylsulfonyl)-2-nitro-N-[(4-pyridin-3-ylphenyl)methyl]aniline
CID 133332676
2-[(3-bromophenyl)methylamino]-5-nitrobenzonitrile
CID 24903082
2-[(3-methyl-2-pyridinyl)methylamino]-5-nitrobenzonitrile
CID 63306358
2-[[4-(difluoromethoxy)phenyl]methylamino]-5-nitrobenzonitrile
CID 39772483
5-nitro-2-[(1-phenylpyrazol-4-yl)methylamino]benzonitrile
CID 30038346
2-[(3-chloro-4-fluorophenyl)methylamino]-5-nitrobenzonitrile
CID 62531728
5-nitro-2-[[4-(2,2,2-trifluoroethoxy)phenyl]methylamino]benzonitrile
CID 24623955
2-[(3-methylimidazol-4-yl)methylamino]-5-nitrobenzonitrile
CID 66116638

Frequently Asked Questions

What is the IUPAC name of 5-nitro-2-[(4-pyridin-3-ylphenyl)methylamino]benzonitrile?
The IUPAC name of 5-nitro-2-[(4-pyridin-3-ylphenyl)methylamino]benzonitrile (CID 133332770) is 5-nitro-2-[(4-pyridin-3-ylphenyl)methylamino]benzonitrile.
What is the SMILES notation for 5-nitro-2-[(4-pyridin-3-ylphenyl)methylamino]benzonitrile?
The canonical SMILES for 5-nitro-2-[(4-pyridin-3-ylphenyl)methylamino]benzonitrile is N#Cc1cc([N+](=O)[O-])ccc1NCc1ccc(-c2cccnc2)cc1.
What is the InChIKey of 5-nitro-2-[(4-pyridin-3-ylphenyl)methylamino]benzonitrile?
The InChIKey is DFKOIRJEENMUPL-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H14N4O2/c20-11-17-10-18(23(24)25)7-8-19(17)22-12-14-3-5-15(6-4-14)16-2-1-9-21-13-16/h1-10,13,22H,12H2.
What are the key properties of 5-nitro-2-[(4-pyridin-3-ylphenyl)methylamino]benzonitrile?
5-nitro-2-[(4-pyridin-3-ylphenyl)methylamino]benzonitrile has a molecular weight of 330.35 g/mol, XLogP of 4.14, 5 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 5-nitro-2-[(4-pyridin-3-ylphenyl)methylamino]benzonitrile is sourced from PubChem (CID 133332770), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).