4-[(1-methylpyrrol-3-yl)methylamino]-3-nitrobenzonitrile

C13H12N4O2 — CID 79036356

IUPAC4-[(1-methylpyrrol-3-yl)methylamino]-3-nitrobenzonitrile
SMILESCn1ccc(CNc2ccc(C#N)cc2[N+](=O)[O-])c1
InChIInChI=1S/C13H12N4O2/c1-16-5-4-11(9-16)8-15-12-3-2-10(7-14)6-13(12)17(18)19/h2-6,9,15H,8H2,1H3
InChIKeyFLAJVYDLOLKBON-UHFFFAOYSA-N
MW256.27 g/mol
LogP2.42
Rot. Bonds4

About 4-[(1-methylpyrrol-3-yl)methylamino]-3-nitrobenzonitrile

4-[(1-methylpyrrol-3-yl)methylamino]-3-nitrobenzonitrile (PubChem CID 79036356) has the molecular formula C13H12N4O2 and a molecular weight of 256.27 g/mol. Its IUPAC name is 4-[(1-methylpyrrol-3-yl)methylamino]-3-nitrobenzonitrile.

Molecular Properties

Compound Name4-[(1-methylpyrrol-3-yl)methylamino]-3-nitrobenzonitrile
PubChem CID79036356
Molecular FormulaC13H12N4O2
Molecular Weight256.27 g/mol
Exact Mass256.10
IUPAC Name4-[(1-methylpyrrol-3-yl)methylamino]-3-nitrobenzonitrile
SMILESCn1ccc(CNc2ccc(C#N)cc2[N+](=O)[O-])c1
InChIInChI=1S/C13H12N4O2/c1-16-5-4-11(9-16)8-15-12-3-2-10(7-14)6-13(12)17(18)19/h2-6,9,15H,8H2,1H3
InChIKeyFLAJVYDLOLKBON-UHFFFAOYSA-N
XLogP2.42
TPSA83.89 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500256.27
LogP ≤ 52.42
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-methoxy-N-[(1-methylpyrrol-3-yl)methyl]-2-nitroaniline
CID 66400426
3-nitro-4-(pyridin-4-ylmethylamino)benzonitrile
CID 43395203
4-[(1-methylpyrrol-3-yl)methylamino]-3-(trifluoromethyl)benzonitrile
CID 66399170
4-[(3-ethyl-1-methylpyrazol-4-yl)methylamino]-3-nitrobenzonitrile
CID 115886953
3-nitro-4-(prop-2-ynylamino)benzonitrile
CID 60651583
4-[(5-bromothiophen-3-yl)methylamino]-3-nitrobenzonitrile
CID 47185045
3-nitro-4-(2,3,3-trimethylbutylamino)benzonitrile
CID 78966756
2-methoxy-N-[(1-methylpyrrol-3-yl)methyl]-4-nitroaniline
CID 66398107
4-[(3-methylthiophen-2-yl)methylamino]-3-nitrobenzonitrile
CID 34014220
3-nitro-4-[[3-(trifluoromethyl)phenyl]methylamino]benzonitrile
CID 43025683
4-[(2-methyl-2-methylsulfonylpropyl)amino]-3-nitrobenzonitrile
CID 79563371
4-(2-hydroxyethylamino)-3-nitrobenzonitrile
CID 15001944

Frequently Asked Questions

What is the IUPAC name of 4-[(1-methylpyrrol-3-yl)methylamino]-3-nitrobenzonitrile?
The IUPAC name of 4-[(1-methylpyrrol-3-yl)methylamino]-3-nitrobenzonitrile (CID 79036356) is 4-[(1-methylpyrrol-3-yl)methylamino]-3-nitrobenzonitrile.
What is the SMILES notation for 4-[(1-methylpyrrol-3-yl)methylamino]-3-nitrobenzonitrile?
The canonical SMILES for 4-[(1-methylpyrrol-3-yl)methylamino]-3-nitrobenzonitrile is Cn1ccc(CNc2ccc(C#N)cc2[N+](=O)[O-])c1.
What is the InChIKey of 4-[(1-methylpyrrol-3-yl)methylamino]-3-nitrobenzonitrile?
The InChIKey is FLAJVYDLOLKBON-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H12N4O2/c1-16-5-4-11(9-16)8-15-12-3-2-10(7-14)6-13(12)17(18)19/h2-6,9,15H,8H2,1H3.
What are the key properties of 4-[(1-methylpyrrol-3-yl)methylamino]-3-nitrobenzonitrile?
4-[(1-methylpyrrol-3-yl)methylamino]-3-nitrobenzonitrile has a molecular weight of 256.27 g/mol, XLogP of 2.42, 4 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[(1-methylpyrrol-3-yl)methylamino]-3-nitrobenzonitrile is sourced from PubChem (CID 79036356), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).