3-nitro-2-(pent-4-ynylamino)pyridine-4-carbonitrile

C11H10N4O2 — CID 113257427

IUPAC3-nitro-2-(pent-4-ynylamino)pyridine-4-carbonitrile
SMILESC#CCCCNc1nccc(C#N)c1[N+](=O)[O-]
InChIInChI=1S/C11H10N4O2/c1-2-3-4-6-13-11-10(15(16)17)9(8-12)5-7-14-11/h1,5,7H,3-4,6H2,(H,13,14)
InChIKeyLMLRVOQXLDDYPA-UHFFFAOYSA-N
MW230.23 g/mol
LogP1.69
Rot. Bonds5

About 3-nitro-2-(pent-4-ynylamino)pyridine-4-carbonitrile

3-nitro-2-(pent-4-ynylamino)pyridine-4-carbonitrile (PubChem CID 113257427) has the molecular formula C11H10N4O2 and a molecular weight of 230.23 g/mol. Its IUPAC name is 3-nitro-2-(pent-4-ynylamino)pyridine-4-carbonitrile.

Molecular Properties

Compound Name3-nitro-2-(pent-4-ynylamino)pyridine-4-carbonitrile
PubChem CID113257427
Molecular FormulaC11H10N4O2
Molecular Weight230.23 g/mol
Exact Mass230.08
IUPAC Name3-nitro-2-(pent-4-ynylamino)pyridine-4-carbonitrile
SMILESC#CCCCNc1nccc(C#N)c1[N+](=O)[O-]
InChIInChI=1S/C11H10N4O2/c1-2-3-4-6-13-11-10(15(16)17)9(8-12)5-7-14-11/h1,5,7H,3-4,6H2,(H,13,14)
InChIKeyLMLRVOQXLDDYPA-UHFFFAOYSA-N
XLogP1.69
TPSA91.85 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500230.23
LogP ≤ 51.69
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}, {'alert_name': 'triple_bond', 'substructure': 'N/A'}

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Related Compounds

5-[(4-cyano-3-nitro-2-pyridinyl)amino]pentanamide
CID 106238915
N-[3-[(4-cyano-3-nitro-2-pyridinyl)amino]propyl]methanesulfonamide
CID 103764562
3-nitro-2-[(3-oxo-3-pyrrolidin-1-ylpropyl)amino]pyridine-4-carbonitrile
CID 115696994
2-(cyclopropylmethylamino)-3-nitropyridine-4-carbonitrile
CID 80718010
3-nitro-2-[2-[(S)-phenylsulfinyl]ethylamino]pyridine-4-carbonitrile
CID 97226162
2-[2-(2-methylphenyl)ethylamino]-3-nitropyridine-4-carbonitrile
CID 80711333
2-[(4-cyano-3-nitro-2-pyridinyl)amino]-N-ethylethanesulfonamide
CID 103764633
2-[(3-methyl-2-propan-2-ylbutyl)amino]-3-nitropyridine-4-carbonitrile
CID 102914019
2-[2-(3-methylbutoxy)ethylamino]-3-nitropyridine-4-carbonitrile
CID 80711519
3-[(4-cyano-3-nitro-2-pyridinyl)amino]-N-propan-2-ylpropanamide
CID 115697003
2-[(2-methoxy-2-methylpropyl)amino]-3-nitropyridine-4-carbonitrile
CID 113257425
3-nitro-2-[2-(1,2,3,6-tetrahydropyridin-4-yl)ethylamino]pyridine-4-carbonitrile
CID 107488895

Frequently Asked Questions

What is the IUPAC name of 3-nitro-2-(pent-4-ynylamino)pyridine-4-carbonitrile?
The IUPAC name of 3-nitro-2-(pent-4-ynylamino)pyridine-4-carbonitrile (CID 113257427) is 3-nitro-2-(pent-4-ynylamino)pyridine-4-carbonitrile.
What is the SMILES notation for 3-nitro-2-(pent-4-ynylamino)pyridine-4-carbonitrile?
The canonical SMILES for 3-nitro-2-(pent-4-ynylamino)pyridine-4-carbonitrile is C#CCCCNc1nccc(C#N)c1[N+](=O)[O-].
What is the InChIKey of 3-nitro-2-(pent-4-ynylamino)pyridine-4-carbonitrile?
The InChIKey is LMLRVOQXLDDYPA-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H10N4O2/c1-2-3-4-6-13-11-10(15(16)17)9(8-12)5-7-14-11/h1,5,7H,3-4,6H2,(H,13,14).
What are the key properties of 3-nitro-2-(pent-4-ynylamino)pyridine-4-carbonitrile?
3-nitro-2-(pent-4-ynylamino)pyridine-4-carbonitrile has a molecular weight of 230.23 g/mol, XLogP of 1.69, 5 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-nitro-2-(pent-4-ynylamino)pyridine-4-carbonitrile is sourced from PubChem (CID 113257427), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).