2-[3-(methylaminomethyl)pyrrolidin-1-yl]-3-nitropyridine-4-carbonitrile

C12H15N5O2 — CID 82812928

IUPAC2-[3-(methylaminomethyl)pyrrolidin-1-yl]-3-nitropyridine-4-carbonitrile
SMILESCNCC1CCN(c2nccc(C#N)c2[N+](=O)[O-])C1
InChIInChI=1S/C12H15N5O2/c1-14-7-9-3-5-16(8-9)12-11(17(18)19)10(6-13)2-4-15-12/h2,4,9,14H,3,5,7-8H2,1H3
InChIKeyRVYSIRJUNLTFNF-UHFFFAOYSA-N
MW261.28 g/mol
LogP0.91
Rot. Bonds4

About 2-[3-(methylaminomethyl)pyrrolidin-1-yl]-3-nitropyridine-4-carbonitrile

2-[3-(methylaminomethyl)pyrrolidin-1-yl]-3-nitropyridine-4-carbonitrile (PubChem CID 82812928) has the molecular formula C12H15N5O2 and a molecular weight of 261.28 g/mol. Its IUPAC name is 2-[3-(methylaminomethyl)pyrrolidin-1-yl]-3-nitropyridine-4-carbonitrile.

Molecular Properties

Compound Name2-[3-(methylaminomethyl)pyrrolidin-1-yl]-3-nitropyridine-4-carbonitrile
PubChem CID82812928
Molecular FormulaC12H15N5O2
Molecular Weight261.28 g/mol
Exact Mass261.12
IUPAC Name2-[3-(methylaminomethyl)pyrrolidin-1-yl]-3-nitropyridine-4-carbonitrile
SMILESCNCC1CCN(c2nccc(C#N)c2[N+](=O)[O-])C1
InChIInChI=1S/C12H15N5O2/c1-14-7-9-3-5-16(8-9)12-11(17(18)19)10(6-13)2-4-15-12/h2,4,9,14H,3,5,7-8H2,1H3
InChIKeyRVYSIRJUNLTFNF-UHFFFAOYSA-N
XLogP0.91
TPSA95.09 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500261.28
LogP ≤ 50.91
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-[3-(methylamino)pyrrolidin-1-yl]-3-nitropyridine-4-carbonitrile
CID 82813658
2-(3-aminopyrrolidin-1-yl)-3-nitropyridine-4-carbonitrile
CID 82813337
2-[2-(methylaminomethyl)pyrrolidin-1-yl]-3-nitropyridine-4-carbonitrile
CID 82813140
2-(4-amino-3-methylpiperidin-1-yl)-3-nitropyridine-4-carbonitrile
CID 82812818
2-[4-[(3-methoxyphenyl)methyl]piperidin-1-yl]-3-nitropyridine-4-carbonitrile
CID 133464979
2-methyl-4-[3-(methylaminomethyl)pyrrolidin-1-yl]pyrimidine-5-carbonitrile
CID 112755977
2-(3-hydroxy-3-methylazetidin-1-yl)-3-nitropyridine-4-carbonitrile
CID 82813244
3-nitro-2-[4-(4-propan-2-yl-1,2,4-triazol-3-yl)piperidin-1-yl]pyridine-4-carbonitrile
CID 75517737
2-(cyclopropylmethylamino)-3-nitropyridine-4-carbonitrile
CID 80718010
2-[2-(1-methylpiperidin-4-yl)ethylamino]-3-nitropyridine-4-carbonitrile
CID 115697038
1-methyl-3-[3-(methylaminomethyl)pyrrolidin-1-yl]pyrazin-2-one
CID 63267799
2-(3,4-dihydro-1H-isoquinolin-2-yl)-3-nitropyridine-4-carbonitrile
CID 133362932

Frequently Asked Questions

What is the IUPAC name of 2-[3-(methylaminomethyl)pyrrolidin-1-yl]-3-nitropyridine-4-carbonitrile?
The IUPAC name of 2-[3-(methylaminomethyl)pyrrolidin-1-yl]-3-nitropyridine-4-carbonitrile (CID 82812928) is 2-[3-(methylaminomethyl)pyrrolidin-1-yl]-3-nitropyridine-4-carbonitrile.
What is the SMILES notation for 2-[3-(methylaminomethyl)pyrrolidin-1-yl]-3-nitropyridine-4-carbonitrile?
The canonical SMILES for 2-[3-(methylaminomethyl)pyrrolidin-1-yl]-3-nitropyridine-4-carbonitrile is CNCC1CCN(c2nccc(C#N)c2[N+](=O)[O-])C1.
What is the InChIKey of 2-[3-(methylaminomethyl)pyrrolidin-1-yl]-3-nitropyridine-4-carbonitrile?
The InChIKey is RVYSIRJUNLTFNF-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H15N5O2/c1-14-7-9-3-5-16(8-9)12-11(17(18)19)10(6-13)2-4-15-12/h2,4,9,14H,3,5,7-8H2,1H3.
What are the key properties of 2-[3-(methylaminomethyl)pyrrolidin-1-yl]-3-nitropyridine-4-carbonitrile?
2-[3-(methylaminomethyl)pyrrolidin-1-yl]-3-nitropyridine-4-carbonitrile has a molecular weight of 261.28 g/mol, XLogP of 0.91, 4 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[3-(methylaminomethyl)pyrrolidin-1-yl]-3-nitropyridine-4-carbonitrile is sourced from PubChem (CID 82812928), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).