ethyl 2-[(3-cyano-5-nitro-2-pyridinyl)-ethylamino]acetate

C12H14N4O4 — CID 62099895

IUPACethyl 2-[(3-cyano-5-nitro-2-pyridinyl)-ethylamino]acetate
SMILESCCOC(=O)CN(CC)c1ncc([N+](=O)[O-])cc1C#N
InChIInChI=1S/C12H14N4O4/c1-3-15(8-11(17)20-4-2)12-9(6-13)5-10(7-14-12)16(18)19/h5,7H,3-4,8H2,1-2H3
InChIKeyXVRFFZVVCQHNQS-UHFFFAOYSA-N
MW278.27 g/mol
LogP1.25
Rot. Bonds6

About ethyl 2-[(3-cyano-5-nitro-2-pyridinyl)-ethylamino]acetate

ethyl 2-[(3-cyano-5-nitro-2-pyridinyl)-ethylamino]acetate (PubChem CID 62099895) has the molecular formula C12H14N4O4 and a molecular weight of 278.27 g/mol. Its IUPAC name is ethyl 2-[(3-cyano-5-nitro-2-pyridinyl)-ethylamino]acetate.

Molecular Properties

Compound Nameethyl 2-[(3-cyano-5-nitro-2-pyridinyl)-ethylamino]acetate
PubChem CID62099895
Molecular FormulaC12H14N4O4
Molecular Weight278.27 g/mol
Exact Mass278.10
IUPAC Nameethyl 2-[(3-cyano-5-nitro-2-pyridinyl)-ethylamino]acetate
SMILESCCOC(=O)CN(CC)c1ncc([N+](=O)[O-])cc1C#N
InChIInChI=1S/C12H14N4O4/c1-3-15(8-11(17)20-4-2)12-9(6-13)5-10(7-14-12)16(18)19/h5,7H,3-4,8H2,1-2H3
InChIKeyXVRFFZVVCQHNQS-UHFFFAOYSA-N
XLogP1.25
TPSA109.36 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500278.27
LogP ≤ 51.25
H-Bond Donors ≤ 50
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'}

Analyze ethyl 2-[(3-cyano-5-nitro-2-pyridinyl)-ethylamino]acetate with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

ethyl 2-[(3-bromo-5-nitro-2-pyridinyl)-ethylamino]acetate
CID 79523362
2-[ethyl(2-hydroxyethyl)amino]-5-nitropyridine-3-carbonitrile
CID 60678518
ethyl 2-[ethyl-(4-nitro-2-pyridinyl)amino]acetate
CID 62006831
ethyl 2-(N-ethyl-3-methyl-5-nitroanilino)acetate
CID 112649677
2-[ethyl(piperidin-2-ylmethyl)amino]-5-nitropyridine-3-carbonitrile
CID 106641549
ethyl 2-[ethyl-(1-methyl-4-nitropyrazol-3-yl)amino]acetate
CID 103080497
2-[2-hydroxypropyl(methyl)amino]-5-nitropyridine-3-carbonitrile
CID 62335404
ethyl 2-[(3-bromo-5-methyl-2-pyridinyl)-ethylamino]acetate
CID 105368549
ethyl 4-(2-methyl-5-nitro-3-pyridinyl)but-3-ynoate
CID 170471614
2-[1-cyanopropan-2-yl(methyl)amino]-5-nitropyridine-3-carbonitrile
CID 63228520
2-[3-aminopropyl(methyl)amino]-5-nitropyridine-3-carbonitrile
CID 113285817
ethyl 2-(3-cyano-2-ethyl-5-nitrophenyl)acetate
CID 134614711

Frequently Asked Questions

What is the IUPAC name of ethyl 2-[(3-cyano-5-nitro-2-pyridinyl)-ethylamino]acetate?
The IUPAC name of ethyl 2-[(3-cyano-5-nitro-2-pyridinyl)-ethylamino]acetate (CID 62099895) is ethyl 2-[(3-cyano-5-nitro-2-pyridinyl)-ethylamino]acetate.
What is the SMILES notation for ethyl 2-[(3-cyano-5-nitro-2-pyridinyl)-ethylamino]acetate?
The canonical SMILES for ethyl 2-[(3-cyano-5-nitro-2-pyridinyl)-ethylamino]acetate is CCOC(=O)CN(CC)c1ncc([N+](=O)[O-])cc1C#N.
What is the InChIKey of ethyl 2-[(3-cyano-5-nitro-2-pyridinyl)-ethylamino]acetate?
The InChIKey is XVRFFZVVCQHNQS-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H14N4O4/c1-3-15(8-11(17)20-4-2)12-9(6-13)5-10(7-14-12)16(18)19/h5,7H,3-4,8H2,1-2H3.
What are the key properties of ethyl 2-[(3-cyano-5-nitro-2-pyridinyl)-ethylamino]acetate?
ethyl 2-[(3-cyano-5-nitro-2-pyridinyl)-ethylamino]acetate has a molecular weight of 278.27 g/mol, XLogP of 1.25, 6 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 2-[(3-cyano-5-nitro-2-pyridinyl)-ethylamino]acetate is sourced from PubChem (CID 62099895), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).