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

C12H15N5O2 — CID 82813140

IUPAC2-[2-(methylaminomethyl)pyrrolidin-1-yl]-3-nitropyridine-4-carbonitrile
SMILESCNCC1CCCN1c1nccc(C#N)c1[N+](=O)[O-]
InChIInChI=1S/C12H15N5O2/c1-14-8-10-3-2-6-16(10)12-11(17(18)19)9(7-13)4-5-15-12/h4-5,10,14H,2-3,6,8H2,1H3
InChIKeyANFXUBNWHLWPOV-UHFFFAOYSA-N
MW261.28 g/mol
LogP1.05
Rot. Bonds4

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

2-[2-(methylaminomethyl)pyrrolidin-1-yl]-3-nitropyridine-4-carbonitrile (PubChem CID 82813140) has the molecular formula C12H15N5O2 and a molecular weight of 261.28 g/mol. Its IUPAC name is 2-[2-(methylaminomethyl)pyrrolidin-1-yl]-3-nitropyridine-4-carbonitrile.

Molecular Properties

Compound Name2-[2-(methylaminomethyl)pyrrolidin-1-yl]-3-nitropyridine-4-carbonitrile
PubChem CID82813140
Molecular FormulaC12H15N5O2
Molecular Weight261.28 g/mol
Exact Mass261.12
IUPAC Name2-[2-(methylaminomethyl)pyrrolidin-1-yl]-3-nitropyridine-4-carbonitrile
SMILESCNCC1CCCN1c1nccc(C#N)c1[N+](=O)[O-]
InChIInChI=1S/C12H15N5O2/c1-14-8-10-3-2-6-16(10)12-11(17(18)19)9(7-13)4-5-15-12/h4-5,10,14H,2-3,6,8H2,1H3
InChIKeyANFXUBNWHLWPOV-UHFFFAOYSA-N
XLogP1.05
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 ≤ 51.05
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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Frequently Asked Questions

What is the IUPAC name of 2-[2-(methylaminomethyl)pyrrolidin-1-yl]-3-nitropyridine-4-carbonitrile?
The IUPAC name of 2-[2-(methylaminomethyl)pyrrolidin-1-yl]-3-nitropyridine-4-carbonitrile (CID 82813140) is 2-[2-(methylaminomethyl)pyrrolidin-1-yl]-3-nitropyridine-4-carbonitrile.
What is the SMILES notation for 2-[2-(methylaminomethyl)pyrrolidin-1-yl]-3-nitropyridine-4-carbonitrile?
The canonical SMILES for 2-[2-(methylaminomethyl)pyrrolidin-1-yl]-3-nitropyridine-4-carbonitrile is CNCC1CCCN1c1nccc(C#N)c1[N+](=O)[O-].
What is the InChIKey of 2-[2-(methylaminomethyl)pyrrolidin-1-yl]-3-nitropyridine-4-carbonitrile?
The InChIKey is ANFXUBNWHLWPOV-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H15N5O2/c1-14-8-10-3-2-6-16(10)12-11(17(18)19)9(7-13)4-5-15-12/h4-5,10,14H,2-3,6,8H2,1H3.
What are the key properties of 2-[2-(methylaminomethyl)pyrrolidin-1-yl]-3-nitropyridine-4-carbonitrile?
2-[2-(methylaminomethyl)pyrrolidin-1-yl]-3-nitropyridine-4-carbonitrile has a molecular weight of 261.28 g/mol, XLogP of 1.05, 4 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[2-(methylaminomethyl)pyrrolidin-1-yl]-3-nitropyridine-4-carbonitrile is sourced from PubChem (CID 82813140), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).