2-[(4-cyano-3-nitro-2-pyridinyl)amino]-N-(2-methoxyethyl)acetamide

C11H13N5O4 — CID 115696998

IUPAC2-[(4-cyano-3-nitro-2-pyridinyl)amino]-N-(2-methoxyethyl)acetamide
SMILESCOCCNC(=O)CNc1nccc(C#N)c1[N+](=O)[O-]
InChIInChI=1S/C11H13N5O4/c1-20-5-4-13-9(17)7-15-11-10(16(18)19)8(6-12)2-3-14-11/h2-3H,4-5,7H2,1H3,(H,13,17)(H,14,15)
InChIKeyKEPVQIBSDVHFJK-UHFFFAOYSA-N
MW279.26 g/mol
LogP0.04
Rot. Bonds7

About 2-[(4-cyano-3-nitro-2-pyridinyl)amino]-N-(2-methoxyethyl)acetamide

2-[(4-cyano-3-nitro-2-pyridinyl)amino]-N-(2-methoxyethyl)acetamide (PubChem CID 115696998) has the molecular formula C11H13N5O4 and a molecular weight of 279.26 g/mol. Its IUPAC name is 2-[(4-cyano-3-nitro-2-pyridinyl)amino]-N-(2-methoxyethyl)acetamide.

Molecular Properties

Compound Name2-[(4-cyano-3-nitro-2-pyridinyl)amino]-N-(2-methoxyethyl)acetamide
PubChem CID115696998
Molecular FormulaC11H13N5O4
Molecular Weight279.26 g/mol
Exact Mass279.10
IUPAC Name2-[(4-cyano-3-nitro-2-pyridinyl)amino]-N-(2-methoxyethyl)acetamide
SMILESCOCCNC(=O)CNc1nccc(C#N)c1[N+](=O)[O-]
InChIInChI=1S/C11H13N5O4/c1-20-5-4-13-9(17)7-15-11-10(16(18)19)8(6-12)2-3-14-11/h2-3H,4-5,7H2,1H3,(H,13,17)(H,14,15)
InChIKeyKEPVQIBSDVHFJK-UHFFFAOYSA-N
XLogP0.04
TPSA130.18 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds7
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500279.26
LogP ≤ 50.04
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

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'}

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Related Compounds

2-[(4-cyano-3-nitro-2-pyridinyl)amino]-N-(2-methylpropyl)acetamide
CID 115697028
3-[(4-cyano-3-nitro-2-pyridinyl)amino]-2-methoxypropanoic acid
CID 106108642
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
5-[(4-cyano-3-nitro-2-pyridinyl)amino]pentanamide
CID 106238915
2-[2-(3-methylbutoxy)ethylamino]-3-nitropyridine-4-carbonitrile
CID 80711519
2-[(3-amino-4-methyl-2-pyridinyl)amino]-N-(2-methoxyethyl)acetamide
CID 113405011
2-(cyclopropylmethylamino)-3-nitropyridine-4-carbonitrile
CID 80718010
2-(1-hydroxypropan-2-ylamino)-3-nitropyridine-4-carbonitrile
CID 82813436
2-[(4-cyanopyridazin-3-yl)amino]-N-propylacetamide
CID 80509456
2-[(3-chloro-2-pyridinyl)amino]-N-(2-methoxyethyl)acetamide
CID 115575489
3-nitro-2-(pent-4-ynylamino)pyridine-4-carbonitrile
CID 113257427

Frequently Asked Questions

What is the IUPAC name of 2-[(4-cyano-3-nitro-2-pyridinyl)amino]-N-(2-methoxyethyl)acetamide?
The IUPAC name of 2-[(4-cyano-3-nitro-2-pyridinyl)amino]-N-(2-methoxyethyl)acetamide (CID 115696998) is 2-[(4-cyano-3-nitro-2-pyridinyl)amino]-N-(2-methoxyethyl)acetamide.
What is the SMILES notation for 2-[(4-cyano-3-nitro-2-pyridinyl)amino]-N-(2-methoxyethyl)acetamide?
The canonical SMILES for 2-[(4-cyano-3-nitro-2-pyridinyl)amino]-N-(2-methoxyethyl)acetamide is COCCNC(=O)CNc1nccc(C#N)c1[N+](=O)[O-].
What is the InChIKey of 2-[(4-cyano-3-nitro-2-pyridinyl)amino]-N-(2-methoxyethyl)acetamide?
The InChIKey is KEPVQIBSDVHFJK-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H13N5O4/c1-20-5-4-13-9(17)7-15-11-10(16(18)19)8(6-12)2-3-14-11/h2-3H,4-5,7H2,1H3,(H,13,17)(H,14,15).
What are the key properties of 2-[(4-cyano-3-nitro-2-pyridinyl)amino]-N-(2-methoxyethyl)acetamide?
2-[(4-cyano-3-nitro-2-pyridinyl)amino]-N-(2-methoxyethyl)acetamide has a molecular weight of 279.26 g/mol, XLogP of 0.04, 7 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(4-cyano-3-nitro-2-pyridinyl)amino]-N-(2-methoxyethyl)acetamide is sourced from PubChem (CID 115696998), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).