3-nitro-4-[[4-(2-oxopyrrolidin-1-yl)phenyl]methylamino]benzonitrile

C18H16N4O3 — CID 26437129

IUPAC3-nitro-4-[[4-(2-oxopyrrolidin-1-yl)phenyl]methylamino]benzonitrile
SMILESN#Cc1ccc(NCc2ccc(N3CCCC3=O)cc2)c([N+](=O)[O-])c1
InChIInChI=1S/C18H16N4O3/c19-11-14-5-8-16(17(10-14)22(24)25)20-12-13-3-6-15(7-4-13)21-9-1-2-18(21)23/h3-8,10,20H,1-2,9,12H2
InChIKeyBLELMMXUUKCJDF-UHFFFAOYSA-N
MW336.35 g/mol
LogP3.21
Rot. Bonds5

About 3-nitro-4-[[4-(2-oxopyrrolidin-1-yl)phenyl]methylamino]benzonitrile

3-nitro-4-[[4-(2-oxopyrrolidin-1-yl)phenyl]methylamino]benzonitrile (PubChem CID 26437129) has the molecular formula C18H16N4O3 and a molecular weight of 336.35 g/mol. Its IUPAC name is 3-nitro-4-[[4-(2-oxopyrrolidin-1-yl)phenyl]methylamino]benzonitrile.

Molecular Properties

Compound Name3-nitro-4-[[4-(2-oxopyrrolidin-1-yl)phenyl]methylamino]benzonitrile
PubChem CID26437129
Molecular FormulaC18H16N4O3
Molecular Weight336.35 g/mol
Exact Mass336.12
IUPAC Name3-nitro-4-[[4-(2-oxopyrrolidin-1-yl)phenyl]methylamino]benzonitrile
SMILESN#Cc1ccc(NCc2ccc(N3CCCC3=O)cc2)c([N+](=O)[O-])c1
InChIInChI=1S/C18H16N4O3/c19-11-14-5-8-16(17(10-14)22(24)25)20-12-13-3-6-15(7-4-13)21-9-1-2-18(21)23/h3-8,10,20H,1-2,9,12H2
InChIKeyBLELMMXUUKCJDF-UHFFFAOYSA-N
XLogP3.21
TPSA99.27 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500336.35
LogP ≤ 53.21
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

4-nitro-3-[4-(2-oxopyrrolidin-1-yl)anilino]benzonitrile
CID 133478289
1-[4-[(4-fluoro-5-methoxy-2-nitroanilino)methyl]phenyl]piperidin-2-one
CID 133360064
3-nitro-4-(pyridin-4-ylmethylamino)benzonitrile
CID 43395203
1-[4-[[(2-methyl-8-nitroquinolin-4-yl)amino]methyl]phenyl]pyrrolidin-2-one
CID 133436361
4-[(1-methylpyrrol-3-yl)methylamino]-3-nitrobenzonitrile
CID 79036356
3-[(4-aminophenyl)methylamino]-4-nitrobenzonitrile
CID 116650491
2-chloro-4-[[4-(2-oxopyrrolidin-1-yl)phenyl]methylamino]benzonitrile
CID 133345411
4-[(2-nitroanilino)methyl]benzonitrile
CID 43718158
1-[4-[(3-fluoro-5-methoxy-2-nitroanilino)methyl]phenyl]pyrrolidin-2-one
CID 133345460
1-[(4-cyanophenyl)methyl]-2-methyl-3-[[4-(2-oxopyrrolidin-1-yl)phenyl]methyl]guanidine
CID 111412908
3-nitro-4-[[3-(trifluoromethyl)phenyl]methylamino]benzonitrile
CID 43025683
4-[(2-methyl-2-methylsulfonylpropyl)amino]-3-nitrobenzonitrile
CID 79563371

Frequently Asked Questions

What is the IUPAC name of 3-nitro-4-[[4-(2-oxopyrrolidin-1-yl)phenyl]methylamino]benzonitrile?
The IUPAC name of 3-nitro-4-[[4-(2-oxopyrrolidin-1-yl)phenyl]methylamino]benzonitrile (CID 26437129) is 3-nitro-4-[[4-(2-oxopyrrolidin-1-yl)phenyl]methylamino]benzonitrile.
What is the SMILES notation for 3-nitro-4-[[4-(2-oxopyrrolidin-1-yl)phenyl]methylamino]benzonitrile?
The canonical SMILES for 3-nitro-4-[[4-(2-oxopyrrolidin-1-yl)phenyl]methylamino]benzonitrile is N#Cc1ccc(NCc2ccc(N3CCCC3=O)cc2)c([N+](=O)[O-])c1.
What is the InChIKey of 3-nitro-4-[[4-(2-oxopyrrolidin-1-yl)phenyl]methylamino]benzonitrile?
The InChIKey is BLELMMXUUKCJDF-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H16N4O3/c19-11-14-5-8-16(17(10-14)22(24)25)20-12-13-3-6-15(7-4-13)21-9-1-2-18(21)23/h3-8,10,20H,1-2,9,12H2.
What are the key properties of 3-nitro-4-[[4-(2-oxopyrrolidin-1-yl)phenyl]methylamino]benzonitrile?
3-nitro-4-[[4-(2-oxopyrrolidin-1-yl)phenyl]methylamino]benzonitrile has a molecular weight of 336.35 g/mol, XLogP of 3.21, 5 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-nitro-4-[[4-(2-oxopyrrolidin-1-yl)phenyl]methylamino]benzonitrile is sourced from PubChem (CID 26437129), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).