5-[(6-methyl-2-pyrrolidin-1-yl-3-pyridinyl)methylamino]-2-nitrobenzonitrile

C18H19N5O2 — CID 75508613

IUPAC5-[(6-methyl-2-pyrrolidin-1-yl-3-pyridinyl)methylamino]-2-nitrobenzonitrile
SMILESCc1ccc(CNc2ccc([N+](=O)[O-])c(C#N)c2)c(N2CCCC2)n1
InChIInChI=1S/C18H19N5O2/c1-13-4-5-14(18(21-13)22-8-2-3-9-22)12-20-16-6-7-17(23(24)25)15(10-16)11-19/h4-7,10,20H,2-3,8-9,12H2,1H3
InChIKeyWIMFNFUROBODOW-UHFFFAOYSA-N
MW337.38 g/mol
LogP3.38
Rot. Bonds5

About 5-[(6-methyl-2-pyrrolidin-1-yl-3-pyridinyl)methylamino]-2-nitrobenzonitrile

5-[(6-methyl-2-pyrrolidin-1-yl-3-pyridinyl)methylamino]-2-nitrobenzonitrile (PubChem CID 75508613) has the molecular formula C18H19N5O2 and a molecular weight of 337.38 g/mol. Its IUPAC name is 5-[(6-methyl-2-pyrrolidin-1-yl-3-pyridinyl)methylamino]-2-nitrobenzonitrile.

Molecular Properties

Compound Name5-[(6-methyl-2-pyrrolidin-1-yl-3-pyridinyl)methylamino]-2-nitrobenzonitrile
PubChem CID75508613
Molecular FormulaC18H19N5O2
Molecular Weight337.38 g/mol
Exact Mass337.15
IUPAC Name5-[(6-methyl-2-pyrrolidin-1-yl-3-pyridinyl)methylamino]-2-nitrobenzonitrile
SMILESCc1ccc(CNc2ccc([N+](=O)[O-])c(C#N)c2)c(N2CCCC2)n1
InChIInChI=1S/C18H19N5O2/c1-13-4-5-14(18(21-13)22-8-2-3-9-22)12-20-16-6-7-17(23(24)25)15(10-16)11-19/h4-7,10,20H,2-3,8-9,12H2,1H3
InChIKeyWIMFNFUROBODOW-UHFFFAOYSA-N
XLogP3.38
TPSA95.09 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500337.38
LogP ≤ 53.38
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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-nitro-5-(2-pyrrolidin-1-ylpropylamino)benzonitrile
CID 115500440
5-[(2-hydroxyphenyl)methylamino]-2-nitrobenzonitrile
CID 104843463
5-[(1-methyl-1,2,4-triazol-3-yl)methylamino]-2-nitrobenzonitrile
CID 104844266
5-[(1-methylimidazol-2-yl)methylamino]-2-nitrobenzonitrile
CID 115500327
2-nitro-5-(pent-4-ynylamino)benzonitrile
CID 104843972
5-[(3-cyanophenyl)methylamino]-2-nitrobenzonitrile
CID 115500175
5-[(3,4-difluorophenyl)methylamino]-2-nitrobenzonitrile
CID 115500262
5-[(1-aminocyclobutyl)methylamino]-2-nitrobenzonitrile
CID 103354149
5-[(2-amino-2-methylpropyl)amino]-2-nitrobenzonitrile
CID 113324223
5-[[(2R)-1,4-diazabicyclo[2.2.2]octan-2-yl]methylamino]-2-nitrobenzonitrile
CID 97309137
5-[(2-methylcyclopentyl)methylamino]-2-nitrobenzonitrile
CID 107418668
5-[2-(4-methyl-1,3-thiazol-2-yl)ethylamino]-2-nitrobenzonitrile
CID 115500321

Frequently Asked Questions

What is the IUPAC name of 5-[(6-methyl-2-pyrrolidin-1-yl-3-pyridinyl)methylamino]-2-nitrobenzonitrile?
The IUPAC name of 5-[(6-methyl-2-pyrrolidin-1-yl-3-pyridinyl)methylamino]-2-nitrobenzonitrile (CID 75508613) is 5-[(6-methyl-2-pyrrolidin-1-yl-3-pyridinyl)methylamino]-2-nitrobenzonitrile.
What is the SMILES notation for 5-[(6-methyl-2-pyrrolidin-1-yl-3-pyridinyl)methylamino]-2-nitrobenzonitrile?
The canonical SMILES for 5-[(6-methyl-2-pyrrolidin-1-yl-3-pyridinyl)methylamino]-2-nitrobenzonitrile is Cc1ccc(CNc2ccc([N+](=O)[O-])c(C#N)c2)c(N2CCCC2)n1.
What is the InChIKey of 5-[(6-methyl-2-pyrrolidin-1-yl-3-pyridinyl)methylamino]-2-nitrobenzonitrile?
The InChIKey is WIMFNFUROBODOW-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H19N5O2/c1-13-4-5-14(18(21-13)22-8-2-3-9-22)12-20-16-6-7-17(23(24)25)15(10-16)11-19/h4-7,10,20H,2-3,8-9,12H2,1H3.
What are the key properties of 5-[(6-methyl-2-pyrrolidin-1-yl-3-pyridinyl)methylamino]-2-nitrobenzonitrile?
5-[(6-methyl-2-pyrrolidin-1-yl-3-pyridinyl)methylamino]-2-nitrobenzonitrile has a molecular weight of 337.38 g/mol, XLogP of 3.38, 5 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[(6-methyl-2-pyrrolidin-1-yl-3-pyridinyl)methylamino]-2-nitrobenzonitrile is sourced from PubChem (CID 75508613), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).