2-nitro-5-(2-pyrrolidin-1-ylpropylamino)benzonitrile

C14H18N4O2 — CID 115500440

IUPAC2-nitro-5-(2-pyrrolidin-1-ylpropylamino)benzonitrile
SMILESCC(CNc1ccc([N+](=O)[O-])c(C#N)c1)N1CCCC1
InChIInChI=1S/C14H18N4O2/c1-11(17-6-2-3-7-17)10-16-13-4-5-14(18(19)20)12(8-13)9-15/h4-5,8,11,16H,2-3,6-7,10H2,1H3
InChIKeyIASHOULNRDZFBH-UHFFFAOYSA-N
MW274.32 g/mol
LogP2.36
Rot. Bonds5

About 2-nitro-5-(2-pyrrolidin-1-ylpropylamino)benzonitrile

2-nitro-5-(2-pyrrolidin-1-ylpropylamino)benzonitrile (PubChem CID 115500440) has the molecular formula C14H18N4O2 and a molecular weight of 274.32 g/mol. Its IUPAC name is 2-nitro-5-(2-pyrrolidin-1-ylpropylamino)benzonitrile.

Molecular Properties

Compound Name2-nitro-5-(2-pyrrolidin-1-ylpropylamino)benzonitrile
PubChem CID115500440
Molecular FormulaC14H18N4O2
Molecular Weight274.32 g/mol
Exact Mass274.14
IUPAC Name2-nitro-5-(2-pyrrolidin-1-ylpropylamino)benzonitrile
SMILESCC(CNc1ccc([N+](=O)[O-])c(C#N)c1)N1CCCC1
InChIInChI=1S/C14H18N4O2/c1-11(17-6-2-3-7-17)10-16-13-4-5-14(18(19)20)12(8-13)9-15/h4-5,8,11,16H,2-3,6-7,10H2,1H3
InChIKeyIASHOULNRDZFBH-UHFFFAOYSA-N
XLogP2.36
TPSA82.20 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500274.32
LogP ≤ 52.36
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-methyl-3-nitro-N-(2-piperidin-1-ylpropyl)aniline
CID 62912812
5-[(2-hydroxy-3-methylbutyl)amino]-2-nitrobenzonitrile
CID 113492322
5-[[(2R,4S)-4-hydroxy-2-methylpentyl]amino]-2-nitrobenzonitrile
CID 97309114
2-nitro-5-(2-phenylpropylamino)benzonitrile
CID 104591522
4-nitro-3-(2-pyrrolidin-1-ylpropylamino)benzamide
CID 82992140
2,4-dinitro-N-(2-pyrrolidin-1-ylpropyl)aniline
CID 112726808
2-nitro-N-(2-piperidin-1-ylpropyl)aniline
CID 61018070
5-[[2-cyclopropyl-2-(dimethylamino)ethyl]amino]-2-nitrobenzonitrile
CID 75523663
5-(4-methylpentylamino)-2-nitrobenzonitrile
CID 115500200
6-nitro-N-(2-pyrrolidin-1-ylpropyl)pyridin-3-amine
CID 78993003
5-[(1-aminocyclobutyl)methylamino]-2-nitrobenzonitrile
CID 103354149
5-[(2-amino-2-methylpropyl)amino]-2-nitrobenzonitrile
CID 113324223

Frequently Asked Questions

What is the IUPAC name of 2-nitro-5-(2-pyrrolidin-1-ylpropylamino)benzonitrile?
The IUPAC name of 2-nitro-5-(2-pyrrolidin-1-ylpropylamino)benzonitrile (CID 115500440) is 2-nitro-5-(2-pyrrolidin-1-ylpropylamino)benzonitrile.
What is the SMILES notation for 2-nitro-5-(2-pyrrolidin-1-ylpropylamino)benzonitrile?
The canonical SMILES for 2-nitro-5-(2-pyrrolidin-1-ylpropylamino)benzonitrile is CC(CNc1ccc([N+](=O)[O-])c(C#N)c1)N1CCCC1.
What is the InChIKey of 2-nitro-5-(2-pyrrolidin-1-ylpropylamino)benzonitrile?
The InChIKey is IASHOULNRDZFBH-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H18N4O2/c1-11(17-6-2-3-7-17)10-16-13-4-5-14(18(19)20)12(8-13)9-15/h4-5,8,11,16H,2-3,6-7,10H2,1H3.
What are the key properties of 2-nitro-5-(2-pyrrolidin-1-ylpropylamino)benzonitrile?
2-nitro-5-(2-pyrrolidin-1-ylpropylamino)benzonitrile has a molecular weight of 274.32 g/mol, XLogP of 2.36, 5 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-nitro-5-(2-pyrrolidin-1-ylpropylamino)benzonitrile is sourced from PubChem (CID 115500440), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).