4-[(1-methylpyrrolidin-3-yl)amino]-3-nitrobenzonitrile

C12H14N4O2 — CID 47370951

IUPAC4-[(1-methylpyrrolidin-3-yl)amino]-3-nitrobenzonitrile
SMILESCN1CCC(Nc2ccc(C#N)cc2[N+](=O)[O-])C1
InChIInChI=1S/C12H14N4O2/c1-15-5-4-10(8-15)14-11-3-2-9(7-13)6-12(11)16(17)18/h2-3,6,10,14H,4-5,8H2,1H3
InChIKeyVGUWSHXDOBOPBG-UHFFFAOYSA-N
MW246.27 g/mol
LogP1.58
Rot. Bonds3

About 4-[(1-methylpyrrolidin-3-yl)amino]-3-nitrobenzonitrile

4-[(1-methylpyrrolidin-3-yl)amino]-3-nitrobenzonitrile (PubChem CID 47370951) has the molecular formula C12H14N4O2 and a molecular weight of 246.27 g/mol. Its IUPAC name is 4-[(1-methylpyrrolidin-3-yl)amino]-3-nitrobenzonitrile.

Molecular Properties

Compound Name4-[(1-methylpyrrolidin-3-yl)amino]-3-nitrobenzonitrile
PubChem CID47370951
Molecular FormulaC12H14N4O2
Molecular Weight246.27 g/mol
Exact Mass246.11
IUPAC Name4-[(1-methylpyrrolidin-3-yl)amino]-3-nitrobenzonitrile
SMILESCN1CCC(Nc2ccc(C#N)cc2[N+](=O)[O-])C1
InChIInChI=1S/C12H14N4O2/c1-15-5-4-10(8-15)14-11-3-2-9(7-13)6-12(11)16(17)18/h2-3,6,10,14H,4-5,8H2,1H3
InChIKeyVGUWSHXDOBOPBG-UHFFFAOYSA-N
XLogP1.58
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 ≤ 51.58
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-(cyclopropylamino)-3-nitrobenzonitrile
CID 5215354
N-(4-iodo-2-nitrophenyl)-1-methylpyrrolidin-3-amine
CID 66065475
4-[(4-hydroxycyclohexyl)amino]-3-nitrobenzonitrile
CID 16796279
4-[(3,5-dimethylcyclohexyl)amino]-3-nitrobenzonitrile
CID 64723564
N-(4,5-dimethyl-2-nitrophenyl)-1-methylpyrrolidin-3-amine
CID 55142177
3-nitro-4-[[(3R)-1-pyrimidin-2-ylpiperidin-3-yl]amino]benzonitrile
CID 94032540
4-[(1-benzylpiperidin-4-yl)amino]-3-nitrobenzonitrile
CID 16558687
4-[(3-methylcyclohexyl)amino]-3-nitrobenzonitrile
CID 43428258
4-(1-azabicyclo[2.2.2]octan-3-ylamino)-3-nitrobenzonitrile
CID 43395294
4-[(2,2-dimethyloxan-4-yl)amino]-3-nitrobenzonitrile
CID 78965421
methyl 4-(4-cyano-2-nitroanilino)cyclohexane-1-carboxylate
CID 135153854
4-[[(3R,4S)-1-methyl-4-phenylpyrrolidin-3-yl]amino]-3-nitrobenzonitrile
CID 98857312

Frequently Asked Questions

What is the IUPAC name of 4-[(1-methylpyrrolidin-3-yl)amino]-3-nitrobenzonitrile?
The IUPAC name of 4-[(1-methylpyrrolidin-3-yl)amino]-3-nitrobenzonitrile (CID 47370951) is 4-[(1-methylpyrrolidin-3-yl)amino]-3-nitrobenzonitrile.
What is the SMILES notation for 4-[(1-methylpyrrolidin-3-yl)amino]-3-nitrobenzonitrile?
The canonical SMILES for 4-[(1-methylpyrrolidin-3-yl)amino]-3-nitrobenzonitrile is CN1CCC(Nc2ccc(C#N)cc2[N+](=O)[O-])C1.
What is the InChIKey of 4-[(1-methylpyrrolidin-3-yl)amino]-3-nitrobenzonitrile?
The InChIKey is VGUWSHXDOBOPBG-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H14N4O2/c1-15-5-4-10(8-15)14-11-3-2-9(7-13)6-12(11)16(17)18/h2-3,6,10,14H,4-5,8H2,1H3.
What are the key properties of 4-[(1-methylpyrrolidin-3-yl)amino]-3-nitrobenzonitrile?
4-[(1-methylpyrrolidin-3-yl)amino]-3-nitrobenzonitrile has a molecular weight of 246.27 g/mol, XLogP of 1.58, 3 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[(1-methylpyrrolidin-3-yl)amino]-3-nitrobenzonitrile is sourced from PubChem (CID 47370951), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).