5-[methyl(pyrrolidin-2-ylmethyl)amino]-2-nitrobenzonitrile

C13H16N4O2 — CID 106618500

IUPAC5-[methyl(pyrrolidin-2-ylmethyl)amino]-2-nitrobenzonitrile
SMILESCN(CC1CCCN1)c1ccc([N+](=O)[O-])c(C#N)c1
InChIInChI=1S/C13H16N4O2/c1-16(9-11-3-2-6-15-11)12-4-5-13(17(18)19)10(7-12)8-14/h4-5,7,11,15H,2-3,6,9H2,1H3
InChIKeyUVNGZHILTVSXNJ-UHFFFAOYSA-N
MW260.30 g/mol
LogP1.65
Rot. Bonds4

About 5-[methyl(pyrrolidin-2-ylmethyl)amino]-2-nitrobenzonitrile

5-[methyl(pyrrolidin-2-ylmethyl)amino]-2-nitrobenzonitrile (PubChem CID 106618500) has the molecular formula C13H16N4O2 and a molecular weight of 260.30 g/mol. Its IUPAC name is 5-[methyl(pyrrolidin-2-ylmethyl)amino]-2-nitrobenzonitrile.

Molecular Properties

Compound Name5-[methyl(pyrrolidin-2-ylmethyl)amino]-2-nitrobenzonitrile
PubChem CID106618500
Molecular FormulaC13H16N4O2
Molecular Weight260.30 g/mol
Exact Mass260.13
IUPAC Name5-[methyl(pyrrolidin-2-ylmethyl)amino]-2-nitrobenzonitrile
SMILESCN(CC1CCCN1)c1ccc([N+](=O)[O-])c(C#N)c1
InChIInChI=1S/C13H16N4O2/c1-16(9-11-3-2-6-15-11)12-4-5-13(17(18)19)10(7-12)8-14/h4-5,7,11,15H,2-3,6,9H2,1H3
InChIKeyUVNGZHILTVSXNJ-UHFFFAOYSA-N
XLogP1.65
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 ≤ 51.65
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

5-[methyl-[(1-methylpiperidin-4-yl)methyl]amino]-2-nitrobenzonitrile
CID 115501202
5-fluoro-N-methyl-2-nitro-N-(piperidin-2-ylmethyl)aniline
CID 106642153
2-nitro-5-(piperidin-2-ylmethoxy)benzonitrile
CID 115500682
5-[azetidin-3-yl(methyl)amino]-2-nitrobenzonitrile
CID 113324219
3-(3-cyano-N-methyl-4-nitroanilino)propanoic acid
CID 113324125
5-[methyl(propan-2-yl)amino]-2-nitrobenzonitrile
CID 115500859
N-methyl-4-nitro-N-(pyrrolidin-2-ylmethyl)-2-(trifluoromethyl)aniline
CID 106618663
2-(3-cyano-N-methyl-4-nitroanilino)acetic acid
CID 115499866
N-methyl-8-nitro-N-(pyrrolidin-2-ylmethyl)isoquinolin-5-amine
CID 106618745
N,2-dimethyl-3-nitro-N-(piperidin-2-ylmethyl)aniline
CID 106642155
5-[cyclohexyl(ethyl)amino]-2-nitrobenzonitrile
CID 115500862
N-[(5-fluoro-2-nitrophenyl)methyl]-N-methyl-1-pyrrolidin-2-ylmethanamine
CID 106614171

Frequently Asked Questions

What is the IUPAC name of 5-[methyl(pyrrolidin-2-ylmethyl)amino]-2-nitrobenzonitrile?
The IUPAC name of 5-[methyl(pyrrolidin-2-ylmethyl)amino]-2-nitrobenzonitrile (CID 106618500) is 5-[methyl(pyrrolidin-2-ylmethyl)amino]-2-nitrobenzonitrile.
What is the SMILES notation for 5-[methyl(pyrrolidin-2-ylmethyl)amino]-2-nitrobenzonitrile?
The canonical SMILES for 5-[methyl(pyrrolidin-2-ylmethyl)amino]-2-nitrobenzonitrile is CN(CC1CCCN1)c1ccc([N+](=O)[O-])c(C#N)c1.
What is the InChIKey of 5-[methyl(pyrrolidin-2-ylmethyl)amino]-2-nitrobenzonitrile?
The InChIKey is UVNGZHILTVSXNJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H16N4O2/c1-16(9-11-3-2-6-15-11)12-4-5-13(17(18)19)10(7-12)8-14/h4-5,7,11,15H,2-3,6,9H2,1H3.
What are the key properties of 5-[methyl(pyrrolidin-2-ylmethyl)amino]-2-nitrobenzonitrile?
5-[methyl(pyrrolidin-2-ylmethyl)amino]-2-nitrobenzonitrile has a molecular weight of 260.30 g/mol, XLogP of 1.65, 4 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[methyl(pyrrolidin-2-ylmethyl)amino]-2-nitrobenzonitrile is sourced from PubChem (CID 106618500), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).