2-[(6-methoxy-3-pyridinyl)methylamino]-5-nitropyridine-3-carbonitrile

C13H11N5O3 — CID 60710968

IUPAC2-[(6-methoxy-3-pyridinyl)methylamino]-5-nitropyridine-3-carbonitrile
SMILESCOc1ccc(CNc2ncc([N+](=O)[O-])cc2C#N)cn1
InChIInChI=1S/C13H11N5O3/c1-21-12-3-2-9(6-15-12)7-16-13-10(5-14)4-11(8-17-13)18(19)20/h2-4,6,8H,7H2,1H3,(H,16,17)
InChIKeyTZPHHKVSLKUQED-UHFFFAOYSA-N
MW285.26 g/mol
LogP1.88
Rot. Bonds5

About 2-[(6-methoxy-3-pyridinyl)methylamino]-5-nitropyridine-3-carbonitrile

2-[(6-methoxy-3-pyridinyl)methylamino]-5-nitropyridine-3-carbonitrile (PubChem CID 60710968) has the molecular formula C13H11N5O3 and a molecular weight of 285.26 g/mol. Its IUPAC name is 2-[(6-methoxy-3-pyridinyl)methylamino]-5-nitropyridine-3-carbonitrile.

Molecular Properties

Compound Name2-[(6-methoxy-3-pyridinyl)methylamino]-5-nitropyridine-3-carbonitrile
PubChem CID60710968
Molecular FormulaC13H11N5O3
Molecular Weight285.26 g/mol
Exact Mass285.09
IUPAC Name2-[(6-methoxy-3-pyridinyl)methylamino]-5-nitropyridine-3-carbonitrile
SMILESCOc1ccc(CNc2ncc([N+](=O)[O-])cc2C#N)cn1
InChIInChI=1S/C13H11N5O3/c1-21-12-3-2-9(6-15-12)7-16-13-10(5-14)4-11(8-17-13)18(19)20/h2-4,6,8H,7H2,1H3,(H,16,17)
InChIKeyTZPHHKVSLKUQED-UHFFFAOYSA-N
XLogP1.88
TPSA113.97 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500285.26
LogP ≤ 51.88
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

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-[(4-cyanophenyl)methylamino]-5-nitropyridine-3-carbonitrile
CID 60964527
2-[(4-chlorophenyl)methylamino]-5-nitropyridine-3-carbonitrile
CID 60678662
2-[(4-hydroxyphenyl)methylamino]-5-nitropyridine-3-carbonitrile
CID 115618350
5-nitro-2-(pyridin-3-ylmethylamino)pyridine-3-carbonitrile
CID 55021305
6-methoxy-N-[(4-nitrophenyl)methyl]pyridin-3-amine
CID 19874084
N-[(6-methoxy-3-pyridinyl)methyl]-4-nitropyridin-2-amine
CID 62490095
2-[(3-chlorophenyl)methylamino]-5-nitropyridine-3-carbonitrile
CID 60678575
5-nitro-2-[[6-(2,2,2-trifluoroethoxy)-3-pyridinyl]methylamino]benzonitrile
CID 60502925
5-nitro-2-(propylamino)pyridine-3-carbonitrile
CID 25197726
2-[(6-methoxy-3-pyridinyl)amino]-5-nitrobenzonitrile
CID 9282965
2,3-difluoro-4-[(6-methoxy-3-pyridinyl)methylamino]benzonitrile
CID 107933778
5-nitro-2-(1,3-thiazol-5-ylmethylamino)pyridine-3-carbonitrile
CID 113428816

Frequently Asked Questions

What is the IUPAC name of 2-[(6-methoxy-3-pyridinyl)methylamino]-5-nitropyridine-3-carbonitrile?
The IUPAC name of 2-[(6-methoxy-3-pyridinyl)methylamino]-5-nitropyridine-3-carbonitrile (CID 60710968) is 2-[(6-methoxy-3-pyridinyl)methylamino]-5-nitropyridine-3-carbonitrile.
What is the SMILES notation for 2-[(6-methoxy-3-pyridinyl)methylamino]-5-nitropyridine-3-carbonitrile?
The canonical SMILES for 2-[(6-methoxy-3-pyridinyl)methylamino]-5-nitropyridine-3-carbonitrile is COc1ccc(CNc2ncc([N+](=O)[O-])cc2C#N)cn1.
What is the InChIKey of 2-[(6-methoxy-3-pyridinyl)methylamino]-5-nitropyridine-3-carbonitrile?
The InChIKey is TZPHHKVSLKUQED-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H11N5O3/c1-21-12-3-2-9(6-15-12)7-16-13-10(5-14)4-11(8-17-13)18(19)20/h2-4,6,8H,7H2,1H3,(H,16,17).
What are the key properties of 2-[(6-methoxy-3-pyridinyl)methylamino]-5-nitropyridine-3-carbonitrile?
2-[(6-methoxy-3-pyridinyl)methylamino]-5-nitropyridine-3-carbonitrile has a molecular weight of 285.26 g/mol, XLogP of 1.88, 5 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(6-methoxy-3-pyridinyl)methylamino]-5-nitropyridine-3-carbonitrile is sourced from PubChem (CID 60710968), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).