2-methyl-3-(3-nitrophenyl)-2-pyrrolidin-1-ylpropanenitrile

C14H17N3O2 — CID 84751814

IUPAC2-methyl-3-(3-nitrophenyl)-2-pyrrolidin-1-ylpropanenitrile
SMILESCC(C#N)(Cc1cccc([N+](=O)[O-])c1)N1CCCC1
InChIInChI=1S/C14H17N3O2/c1-14(11-15,16-7-2-3-8-16)10-12-5-4-6-13(9-12)17(18)19/h4-6,9H,2-3,7-8,10H2,1H3
InChIKeyHHDWWWMUQTVMAZ-UHFFFAOYSA-N
MW259.31 g/mol
LogP2.52
Rot. Bonds4

About 2-methyl-3-(3-nitrophenyl)-2-pyrrolidin-1-ylpropanenitrile

2-methyl-3-(3-nitrophenyl)-2-pyrrolidin-1-ylpropanenitrile (PubChem CID 84751814) has the molecular formula C14H17N3O2 and a molecular weight of 259.31 g/mol. Its IUPAC name is 2-methyl-3-(3-nitrophenyl)-2-pyrrolidin-1-ylpropanenitrile.

Molecular Properties

Compound Name2-methyl-3-(3-nitrophenyl)-2-pyrrolidin-1-ylpropanenitrile
PubChem CID84751814
Molecular FormulaC14H17N3O2
Molecular Weight259.31 g/mol
Exact Mass259.13
IUPAC Name2-methyl-3-(3-nitrophenyl)-2-pyrrolidin-1-ylpropanenitrile
SMILESCC(C#N)(Cc1cccc([N+](=O)[O-])c1)N1CCCC1
InChIInChI=1S/C14H17N3O2/c1-14(11-15,16-7-2-3-8-16)10-12-5-4-6-13(9-12)17(18)19/h4-6,9H,2-3,7-8,10H2,1H3
InChIKeyHHDWWWMUQTVMAZ-UHFFFAOYSA-N
XLogP2.52
TPSA70.17 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500259.31
LogP ≤ 52.52
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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-methyl-3-(3-nitrophenyl)-2-pyrrolidin-1-ylpropanoic acid
CID 84747123
2-(azepan-1-yl)-3-(3-hydroxyphenyl)-2-methylpropanenitrile
CID 84751674
1-(2,2-dimethylpropyl)-3-nitrobenzene
CID 13119626
2-methyl-1-(3-nitrophenyl)propan-2-amine
CID 65015484
1-(2-methoxy-2-methylpropyl)-3-nitrobenzene
CID 14316807
2-methyl-2-[(3-nitrophenyl)methyl]pentanoic acid
CID 55106772
2-methyl-1-(2-methyl-2-piperidin-1-ylpropyl)-3-[(3-nitrophenyl)methyl]guanidine
CID 111320938
3-(3-methoxyphenyl)-2-methyl-2-(3-methylpiperidin-1-yl)propanenitrile
CID 84751708
2-methyl-1-[4-[(3-nitrophenyl)methyl]piperazin-1-yl]propan-2-ol
CID 63101709
2-(3-aminophenyl)acetonitrile;2-(3-nitrophenyl)acetonitrile
CID 158393114
1-[(3-nitrophenyl)methyl]cyclohexane-1-carbonitrile
CID 65378878
N-methyl-1-(3-nitrophenyl)methanamine;hydrochloride
CID 522947

Frequently Asked Questions

What is the IUPAC name of 2-methyl-3-(3-nitrophenyl)-2-pyrrolidin-1-ylpropanenitrile?
The IUPAC name of 2-methyl-3-(3-nitrophenyl)-2-pyrrolidin-1-ylpropanenitrile (CID 84751814) is 2-methyl-3-(3-nitrophenyl)-2-pyrrolidin-1-ylpropanenitrile.
What is the SMILES notation for 2-methyl-3-(3-nitrophenyl)-2-pyrrolidin-1-ylpropanenitrile?
The canonical SMILES for 2-methyl-3-(3-nitrophenyl)-2-pyrrolidin-1-ylpropanenitrile is CC(C#N)(Cc1cccc([N+](=O)[O-])c1)N1CCCC1.
What is the InChIKey of 2-methyl-3-(3-nitrophenyl)-2-pyrrolidin-1-ylpropanenitrile?
The InChIKey is HHDWWWMUQTVMAZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H17N3O2/c1-14(11-15,16-7-2-3-8-16)10-12-5-4-6-13(9-12)17(18)19/h4-6,9H,2-3,7-8,10H2,1H3.
What are the key properties of 2-methyl-3-(3-nitrophenyl)-2-pyrrolidin-1-ylpropanenitrile?
2-methyl-3-(3-nitrophenyl)-2-pyrrolidin-1-ylpropanenitrile has a molecular weight of 259.31 g/mol, XLogP of 2.52, 4 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-methyl-3-(3-nitrophenyl)-2-pyrrolidin-1-ylpropanenitrile is sourced from PubChem (CID 84751814), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).