2-nitro-5-(3-pyrrolidin-1-ylpyrrolidin-1-yl)benzonitrile

C15H18N4O2 — CID 115501200

IUPAC2-nitro-5-(3-pyrrolidin-1-ylpyrrolidin-1-yl)benzonitrile
SMILESN#Cc1cc(N2CCC(N3CCCC3)C2)ccc1[N+](=O)[O-]
InChIInChI=1S/C15H18N4O2/c16-10-12-9-13(3-4-15(12)19(20)21)18-8-5-14(11-18)17-6-1-2-7-17/h3-4,9,14H,1-2,5-8,11H2
InChIKeyRLWPFNUFXDLEPR-UHFFFAOYSA-N
MW286.33 g/mol
LogP2.14
Rot. Bonds3

About 2-nitro-5-(3-pyrrolidin-1-ylpyrrolidin-1-yl)benzonitrile

2-nitro-5-(3-pyrrolidin-1-ylpyrrolidin-1-yl)benzonitrile (PubChem CID 115501200) has the molecular formula C15H18N4O2 and a molecular weight of 286.33 g/mol. Its IUPAC name is 2-nitro-5-(3-pyrrolidin-1-ylpyrrolidin-1-yl)benzonitrile.

Molecular Properties

Compound Name2-nitro-5-(3-pyrrolidin-1-ylpyrrolidin-1-yl)benzonitrile
PubChem CID115501200
Molecular FormulaC15H18N4O2
Molecular Weight286.33 g/mol
Exact Mass286.14
IUPAC Name2-nitro-5-(3-pyrrolidin-1-ylpyrrolidin-1-yl)benzonitrile
SMILESN#Cc1cc(N2CCC(N3CCCC3)C2)ccc1[N+](=O)[O-]
InChIInChI=1S/C15H18N4O2/c16-10-12-9-13(3-4-15(12)19(20)21)18-8-5-14(11-18)17-6-1-2-7-17/h3-4,9,14H,1-2,5-8,11H2
InChIKeyRLWPFNUFXDLEPR-UHFFFAOYSA-N
XLogP2.14
TPSA73.41 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500286.33
LogP ≤ 52.14
H-Bond Donors ≤ 50
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-(4-aminopiperidin-1-yl)-2-nitrobenzonitrile
CID 115500461
2-nitro-5-(6-oxo-1,3,4,7,8,8a-hexahydropyrrolo[1,2-a]pyrazin-2-yl)benzonitrile
CID 82856259
5-[(4aS,8aR)-2,3,4,4a,5,7,8,8a-octahydropyrano[3,2-c]pyridin-6-yl]-2-nitrobenzonitrile
CID 124868559
2-[1-(3-cyano-4-nitrophenyl)pyrrolidin-3-yl]acetic acid
CID 115499938
5-[4-(aminomethyl)piperidin-1-yl]-2-nitrobenzonitrile
CID 115500483
5-(3-methylpiperazin-1-yl)-2-nitrobenzonitrile
CID 115500018
5-[3-(2-aminoethyl)piperidin-1-yl]-2-nitrobenzonitrile
CID 115500524
5-(3-ethoxypiperidin-1-yl)-2-nitrobenzonitrile
CID 115349374
5-[4-(methoxymethyl)piperidin-1-yl]-2-nitrobenzonitrile
CID 115349384
5-[4-(4-chloropyrazol-1-yl)piperidin-1-yl]-2-nitrobenzonitrile
CID 86815576
1-(3-ethyl-4-nitrophenyl)-4-piperidin-1-ylpiperidine
CID 59452871
2-[1-(3-cyano-4-nitrophenyl)piperidin-4-yl]acetamide
CID 115349364

Frequently Asked Questions

What is the IUPAC name of 2-nitro-5-(3-pyrrolidin-1-ylpyrrolidin-1-yl)benzonitrile?
The IUPAC name of 2-nitro-5-(3-pyrrolidin-1-ylpyrrolidin-1-yl)benzonitrile (CID 115501200) is 2-nitro-5-(3-pyrrolidin-1-ylpyrrolidin-1-yl)benzonitrile.
What is the SMILES notation for 2-nitro-5-(3-pyrrolidin-1-ylpyrrolidin-1-yl)benzonitrile?
The canonical SMILES for 2-nitro-5-(3-pyrrolidin-1-ylpyrrolidin-1-yl)benzonitrile is N#Cc1cc(N2CCC(N3CCCC3)C2)ccc1[N+](=O)[O-].
What is the InChIKey of 2-nitro-5-(3-pyrrolidin-1-ylpyrrolidin-1-yl)benzonitrile?
The InChIKey is RLWPFNUFXDLEPR-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H18N4O2/c16-10-12-9-13(3-4-15(12)19(20)21)18-8-5-14(11-18)17-6-1-2-7-17/h3-4,9,14H,1-2,5-8,11H2.
What are the key properties of 2-nitro-5-(3-pyrrolidin-1-ylpyrrolidin-1-yl)benzonitrile?
2-nitro-5-(3-pyrrolidin-1-ylpyrrolidin-1-yl)benzonitrile has a molecular weight of 286.33 g/mol, XLogP of 2.14, 3 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-nitro-5-(3-pyrrolidin-1-ylpyrrolidin-1-yl)benzonitrile is sourced from PubChem (CID 115501200), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).