3-[methyl(pyrrolidin-3-yl)amino]-4-nitrobenzonitrile

C12H14N4O2 — CID 113444462

IUPAC3-[methyl(pyrrolidin-3-yl)amino]-4-nitrobenzonitrile
SMILESCN(c1cc(C#N)ccc1[N+](=O)[O-])C1CCNC1
InChIInChI=1S/C12H14N4O2/c1-15(10-4-5-14-8-10)12-6-9(7-13)2-3-11(12)16(17)18/h2-3,6,10,14H,4-5,8H2,1H3
InChIKeyYHEUKSODIILDII-UHFFFAOYSA-N
MW246.27 g/mol
LogP1.26
Rot. Bonds3

About 3-[methyl(pyrrolidin-3-yl)amino]-4-nitrobenzonitrile

3-[methyl(pyrrolidin-3-yl)amino]-4-nitrobenzonitrile (PubChem CID 113444462) has the molecular formula C12H14N4O2 and a molecular weight of 246.27 g/mol. Its IUPAC name is 3-[methyl(pyrrolidin-3-yl)amino]-4-nitrobenzonitrile.

Molecular Properties

Compound Name3-[methyl(pyrrolidin-3-yl)amino]-4-nitrobenzonitrile
PubChem CID113444462
Molecular FormulaC12H14N4O2
Molecular Weight246.27 g/mol
Exact Mass246.11
IUPAC Name3-[methyl(pyrrolidin-3-yl)amino]-4-nitrobenzonitrile
SMILESCN(c1cc(C#N)ccc1[N+](=O)[O-])C1CCNC1
InChIInChI=1S/C12H14N4O2/c1-15(10-4-5-14-8-10)12-6-9(7-13)2-3-11(12)16(17)18/h2-3,6,10,14H,4-5,8H2,1H3
InChIKeyYHEUKSODIILDII-UHFFFAOYSA-N
XLogP1.26
TPSA82.20 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500246.27
LogP ≤ 51.26
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'}

Analyze 3-[methyl(pyrrolidin-3-yl)amino]-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

N-(4,5-dimethyl-2-nitrophenyl)-N-methylpyrrolidin-3-amine
CID 114281474
N-methyl-N-(2-methyl-5-nitrophenyl)pyrrolidin-3-amine
CID 63301746
N-methyl-N-(4-nitrophenyl)pyrrolidin-3-amine
CID 63301700
N-methyl-N-(4-methyl-3-nitrophenyl)pyrrolidin-3-amine
CID 63301254
4-[methyl-(4-oxocyclohexyl)amino]-3-nitrobenzonitrile
CID 79119878
5-[azetidin-3-yl(methyl)amino]-2-nitrobenzonitrile
CID 113324219
3-[methyl(pyrrolidin-3-yl)amino]benzonitrile;dihydrochloride
CID 122156861
N-methyl-N-(2-nitrophenyl)piperidin-4-amine
CID 171544363
N-(2-fluoro-5-methoxy-4-nitrophenyl)-N-methylpyrrolidin-3-amine
CID 107260460
N-(4-bromo-2-nitrophenyl)-N-methylpiperidin-3-amine
CID 63643232
2-[methyl-[(3R)-pyrrolidin-3-yl]amino]pyridine-4-carbonitrile
CID 71640983
2-[azetidin-3-yl(methyl)amino]-5-nitrobenzonitrile
CID 66183972

Frequently Asked Questions

What is the IUPAC name of 3-[methyl(pyrrolidin-3-yl)amino]-4-nitrobenzonitrile?
The IUPAC name of 3-[methyl(pyrrolidin-3-yl)amino]-4-nitrobenzonitrile (CID 113444462) is 3-[methyl(pyrrolidin-3-yl)amino]-4-nitrobenzonitrile.
What is the SMILES notation for 3-[methyl(pyrrolidin-3-yl)amino]-4-nitrobenzonitrile?
The canonical SMILES for 3-[methyl(pyrrolidin-3-yl)amino]-4-nitrobenzonitrile is CN(c1cc(C#N)ccc1[N+](=O)[O-])C1CCNC1.
What is the InChIKey of 3-[methyl(pyrrolidin-3-yl)amino]-4-nitrobenzonitrile?
The InChIKey is YHEUKSODIILDII-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H14N4O2/c1-15(10-4-5-14-8-10)12-6-9(7-13)2-3-11(12)16(17)18/h2-3,6,10,14H,4-5,8H2,1H3.
What are the key properties of 3-[methyl(pyrrolidin-3-yl)amino]-4-nitrobenzonitrile?
3-[methyl(pyrrolidin-3-yl)amino]-4-nitrobenzonitrile has a molecular weight of 246.27 g/mol, XLogP of 1.26, 3 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[methyl(pyrrolidin-3-yl)amino]-4-nitrobenzonitrile is sourced from PubChem (CID 113444462), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).