2-[(1-methylpyrrolidin-2-yl)methylamino]-5-nitrobenzonitrile

C13H16N4O2 — CID 47078600

IUPAC2-[(1-methylpyrrolidin-2-yl)methylamino]-5-nitrobenzonitrile
SMILESCN1CCCC1CNc1ccc([N+](=O)[O-])cc1C#N
InChIInChI=1S/C13H16N4O2/c1-16-6-2-3-12(16)9-15-13-5-4-11(17(18)19)7-10(13)8-14/h4-5,7,12,15H,2-3,6,9H2,1H3
InChIKeyKQLRGGXFBAAEGU-UHFFFAOYSA-N
MW260.30 g/mol
LogP1.97
Rot. Bonds4

About 2-[(1-methylpyrrolidin-2-yl)methylamino]-5-nitrobenzonitrile

2-[(1-methylpyrrolidin-2-yl)methylamino]-5-nitrobenzonitrile (PubChem CID 47078600) has the molecular formula C13H16N4O2 and a molecular weight of 260.30 g/mol. Its IUPAC name is 2-[(1-methylpyrrolidin-2-yl)methylamino]-5-nitrobenzonitrile.

Molecular Properties

Compound Name2-[(1-methylpyrrolidin-2-yl)methylamino]-5-nitrobenzonitrile
PubChem CID47078600
Molecular FormulaC13H16N4O2
Molecular Weight260.30 g/mol
Exact Mass260.13
IUPAC Name2-[(1-methylpyrrolidin-2-yl)methylamino]-5-nitrobenzonitrile
SMILESCN1CCCC1CNc1ccc([N+](=O)[O-])cc1C#N
InChIInChI=1S/C13H16N4O2/c1-16-6-2-3-12(16)9-15-13-5-4-11(17(18)19)7-10(13)8-14/h4-5,7,12,15H,2-3,6,9H2,1H3
InChIKeyKQLRGGXFBAAEGU-UHFFFAOYSA-N
XLogP1.97
TPSA82.20 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500260.30
LogP ≤ 51.97
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-[[(2S)-1-(2-methylpropyl)pyrrolidin-2-yl]methylamino]-5-nitrobenzonitrile
CID 133417367
2-iodo-N-[(1-methylpiperidin-2-yl)methyl]-4-nitroaniline
CID 66095129
5-fluoro-2-[(1-methylpiperidin-2-yl)methylamino]benzonitrile
CID 63672584
5-chloro-N-[(1-methylpyrrolidin-2-yl)methyl]-2-nitroaniline
CID 106026701
2-[(1-ethylpiperidin-3-yl)amino]-5-nitrobenzonitrile
CID 61171760
3-bromo-4-[(1-methylpyrrolidin-2-yl)methylamino]benzonitrile
CID 106024719
5-nitro-2-(oxan-3-ylmethylamino)benzonitrile
CID 47292423
2-[(3-hydroxycyclobutyl)methylamino]-5-nitrobenzonitrile
CID 66006135
N-[(2-bromo-4-nitrophenyl)methyl]-1-(1-methylpyrrolidin-2-yl)methanamine
CID 106025703
3-[(1-methylpiperidin-2-yl)methylamino]-4-nitrobenzamide
CID 82991901
6-chloro-N-[(1-methylpyrrolidin-2-yl)methyl]-4-nitropyridin-2-amine
CID 106028372
2-amino-3-[(1-methylpiperidin-2-yl)methylamino]benzonitrile
CID 104716575

Frequently Asked Questions

What is the IUPAC name of 2-[(1-methylpyrrolidin-2-yl)methylamino]-5-nitrobenzonitrile?
The IUPAC name of 2-[(1-methylpyrrolidin-2-yl)methylamino]-5-nitrobenzonitrile (CID 47078600) is 2-[(1-methylpyrrolidin-2-yl)methylamino]-5-nitrobenzonitrile.
What is the SMILES notation for 2-[(1-methylpyrrolidin-2-yl)methylamino]-5-nitrobenzonitrile?
The canonical SMILES for 2-[(1-methylpyrrolidin-2-yl)methylamino]-5-nitrobenzonitrile is CN1CCCC1CNc1ccc([N+](=O)[O-])cc1C#N.
What is the InChIKey of 2-[(1-methylpyrrolidin-2-yl)methylamino]-5-nitrobenzonitrile?
The InChIKey is KQLRGGXFBAAEGU-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H16N4O2/c1-16-6-2-3-12(16)9-15-13-5-4-11(17(18)19)7-10(13)8-14/h4-5,7,12,15H,2-3,6,9H2,1H3.
What are the key properties of 2-[(1-methylpyrrolidin-2-yl)methylamino]-5-nitrobenzonitrile?
2-[(1-methylpyrrolidin-2-yl)methylamino]-5-nitrobenzonitrile has a molecular weight of 260.30 g/mol, XLogP of 1.97, 4 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(1-methylpyrrolidin-2-yl)methylamino]-5-nitrobenzonitrile is sourced from PubChem (CID 47078600), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).