ethyl 6-chloro-5-nitro-4-prop-1-en-2-ylpyridine-3-carboxylate

C11H11ClN2O4 — CID 163367194

IUPACethyl 6-chloro-5-nitro-4-prop-1-en-2-ylpyridine-3-carboxylate
SMILESC=C(C)c1c(C(=O)OCC)cnc(Cl)c1[N+](=O)[O-]
InChIInChI=1S/C11H11ClN2O4/c1-4-18-11(15)7-5-13-10(12)9(14(16)17)8(7)6(2)3/h5H,2,4H2,1,3H3
InChIKeyOUPRRGQHZFCSAF-UHFFFAOYSA-N
MW270.67 g/mol
LogP2.85
Rot. Bonds4

About ethyl 6-chloro-5-nitro-4-prop-1-en-2-ylpyridine-3-carboxylate

ethyl 6-chloro-5-nitro-4-prop-1-en-2-ylpyridine-3-carboxylate (PubChem CID 163367194) has the molecular formula C11H11ClN2O4 and a molecular weight of 270.67 g/mol. Its IUPAC name is ethyl 6-chloro-5-nitro-4-prop-1-en-2-ylpyridine-3-carboxylate.

Molecular Properties

Compound Nameethyl 6-chloro-5-nitro-4-prop-1-en-2-ylpyridine-3-carboxylate
PubChem CID163367194
Molecular FormulaC11H11ClN2O4
Molecular Weight270.67 g/mol
Exact Mass270.04
IUPAC Nameethyl 6-chloro-5-nitro-4-prop-1-en-2-ylpyridine-3-carboxylate
SMILESC=C(C)c1c(C(=O)OCC)cnc(Cl)c1[N+](=O)[O-]
InChIInChI=1S/C11H11ClN2O4/c1-4-18-11(15)7-5-13-10(12)9(14(16)17)8(7)6(2)3/h5H,2,4H2,1,3H3
InChIKeyOUPRRGQHZFCSAF-UHFFFAOYSA-N
XLogP2.85
TPSA82.33 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500270.67
LogP ≤ 52.85
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': '2-halo_pyridine', '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

ethyl 4-chloro-6-methoxy-5-nitropyridine-3-carboxylate
CID 59225794
ethyl 6-chloro-4-nitropyridine-3-carboxylate
CID 133097776
ethyl 4-chloro-6-nitropyridine-3-carboxylate
CID 133097798
diethyl 2-nitrobenzene-1,3-dicarboxylate
CID 51358457
ethyl 5-amino-3-chloro-2-nitrobenzoate
CID 171022222
ethyl 5-(difluoromethyl)-6-iodo-4-nitropyridine-3-carboxylate
CID 133101571
ethyl 4-(difluoromethyl)-6-methoxy-5-nitropyridine-3-carboxylate
CID 133099296
ethyl 2-methyl-8-prop-1-en-2-ylimidazo[1,2-b]pyridazine-7-carboxylate
CID 162494475
ethyl 4-[[(1S,5R)-8-benzyl-8-azabicyclo[3.2.1]octan-3-yl]amino]-6-chloro-5-nitropyridine-3-carboxylate
CID 88972415
ethyl 3-chloro-5-(difluoromethyl)-2-nitropyridine-4-carboxylate
CID 134667804
ethyl 4-(difluoromethyl)-5-hydroxy-6-nitropyridine-3-carboxylate
CID 133102804
ethyl 3-(bromomethyl)-5-chloro-2-nitrobenzoate
CID 171013075

Frequently Asked Questions

What is the IUPAC name of ethyl 6-chloro-5-nitro-4-prop-1-en-2-ylpyridine-3-carboxylate?
The IUPAC name of ethyl 6-chloro-5-nitro-4-prop-1-en-2-ylpyridine-3-carboxylate (CID 163367194) is ethyl 6-chloro-5-nitro-4-prop-1-en-2-ylpyridine-3-carboxylate.
What is the SMILES notation for ethyl 6-chloro-5-nitro-4-prop-1-en-2-ylpyridine-3-carboxylate?
The canonical SMILES for ethyl 6-chloro-5-nitro-4-prop-1-en-2-ylpyridine-3-carboxylate is C=C(C)c1c(C(=O)OCC)cnc(Cl)c1[N+](=O)[O-].
What is the InChIKey of ethyl 6-chloro-5-nitro-4-prop-1-en-2-ylpyridine-3-carboxylate?
The InChIKey is OUPRRGQHZFCSAF-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H11ClN2O4/c1-4-18-11(15)7-5-13-10(12)9(14(16)17)8(7)6(2)3/h5H,2,4H2,1,3H3.
What are the key properties of ethyl 6-chloro-5-nitro-4-prop-1-en-2-ylpyridine-3-carboxylate?
ethyl 6-chloro-5-nitro-4-prop-1-en-2-ylpyridine-3-carboxylate has a molecular weight of 270.67 g/mol, XLogP of 2.85, 4 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 6-chloro-5-nitro-4-prop-1-en-2-ylpyridine-3-carboxylate is sourced from PubChem (CID 163367194), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).