ethyl 2-(6-nitro-3-pyridinyl)cyclohexa-1,3-diene-1-carboxylate

C14H14N2O4 — CID 139893315

IUPACethyl 2-(6-nitro-3-pyridinyl)cyclohexa-1,3-diene-1-carboxylate
SMILESCCOC(=O)C1=C(c2ccc([N+](=O)[O-])nc2)C=CCC1
InChIInChI=1S/C14H14N2O4/c1-2-20-14(17)12-6-4-3-5-11(12)10-7-8-13(15-9-10)16(18)19/h3,5,7-9H,2,4,6H2,1H3
InChIKeyGCYBRYDPUWVKEW-UHFFFAOYSA-N
MW274.28 g/mol
LogP2.66
Rot. Bonds4

About ethyl 2-(6-nitro-3-pyridinyl)cyclohexa-1,3-diene-1-carboxylate

ethyl 2-(6-nitro-3-pyridinyl)cyclohexa-1,3-diene-1-carboxylate (PubChem CID 139893315) has the molecular formula C14H14N2O4 and a molecular weight of 274.28 g/mol. Its IUPAC name is ethyl 2-(6-nitro-3-pyridinyl)cyclohexa-1,3-diene-1-carboxylate.

Molecular Properties

Compound Nameethyl 2-(6-nitro-3-pyridinyl)cyclohexa-1,3-diene-1-carboxylate
PubChem CID139893315
Molecular FormulaC14H14N2O4
Molecular Weight274.28 g/mol
Exact Mass274.10
IUPAC Nameethyl 2-(6-nitro-3-pyridinyl)cyclohexa-1,3-diene-1-carboxylate
SMILESCCOC(=O)C1=C(c2ccc([N+](=O)[O-])nc2)C=CCC1
InChIInChI=1S/C14H14N2O4/c1-2-20-14(17)12-6-4-3-5-11(12)10-7-8-13(15-9-10)16(18)19/h3,5,7-9H,2,4,6H2,1H3
InChIKeyGCYBRYDPUWVKEW-UHFFFAOYSA-N
XLogP2.66
TPSA82.33 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500274.28
LogP ≤ 52.66
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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

ethyl 2-(2-chloropyrimidin-5-yl)cyclohexa-1,3-diene-1-carboxylate
CID 139893436
ethyl 4-chloro-6-nitropyridine-3-carboxylate
CID 133097798
methyl 6-amino-5-methyl-2-(6-nitro-3-pyridinyl)pyrimidine-4-carboxylate
CID 143893432
ethyl 3-(2-nitrocyclohexa-1,5-dien-1-yl)oxypropanoate
CID 173278544
ethyl 3-chloro-2-(4-chlorophenyl)cyclohexa-1,3-diene-1-carboxylate
CID 139885993
3,5-dimethyl-4-(6-nitro-3-pyridinyl)-1,2-oxazole
CID 121374373
diethyl 2-nitrobenzene-1,3-dicarboxylate
CID 51358457
ethyl 3-(difluoromethyl)-6-nitropyridine-2-carboxylate
CID 134670408
ethyl 3-chloro-2-(4-hydroxyphenyl)cyclohexa-1,3-diene-1-carboxylate
CID 139886002
5-[4-(4-methylphenyl)phenoxy]-2-nitropyridine
CID 145045044
3-butan-2-yloxy-2-(6-nitro-3-pyridinyl)-3-oxopropanoic acid
CID 68865702
ethyl 5-nitro-2-propoxypyridine-3-carboxylate
CID 54001736

Frequently Asked Questions

What is the IUPAC name of ethyl 2-(6-nitro-3-pyridinyl)cyclohexa-1,3-diene-1-carboxylate?
The IUPAC name of ethyl 2-(6-nitro-3-pyridinyl)cyclohexa-1,3-diene-1-carboxylate (CID 139893315) is ethyl 2-(6-nitro-3-pyridinyl)cyclohexa-1,3-diene-1-carboxylate.
What is the SMILES notation for ethyl 2-(6-nitro-3-pyridinyl)cyclohexa-1,3-diene-1-carboxylate?
The canonical SMILES for ethyl 2-(6-nitro-3-pyridinyl)cyclohexa-1,3-diene-1-carboxylate is CCOC(=O)C1=C(c2ccc([N+](=O)[O-])nc2)C=CCC1.
What is the InChIKey of ethyl 2-(6-nitro-3-pyridinyl)cyclohexa-1,3-diene-1-carboxylate?
The InChIKey is GCYBRYDPUWVKEW-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H14N2O4/c1-2-20-14(17)12-6-4-3-5-11(12)10-7-8-13(15-9-10)16(18)19/h3,5,7-9H,2,4,6H2,1H3.
What are the key properties of ethyl 2-(6-nitro-3-pyridinyl)cyclohexa-1,3-diene-1-carboxylate?
ethyl 2-(6-nitro-3-pyridinyl)cyclohexa-1,3-diene-1-carboxylate has a molecular weight of 274.28 g/mol, XLogP of 2.66, 4 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 2-(6-nitro-3-pyridinyl)cyclohexa-1,3-diene-1-carboxylate is sourced from PubChem (CID 139893315), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).