ethyl 5-chloro-3-(difluoromethyl)-6-nitropyridine-2-carboxylate

C9H7ClF2N2O4 — CID 134684763

IUPACethyl 5-chloro-3-(difluoromethyl)-6-nitropyridine-2-carboxylate
SMILESCCOC(=O)c1nc([N+](=O)[O-])c(Cl)cc1C(F)F
InChIInChI=1S/C9H7ClF2N2O4/c1-2-18-9(15)6-4(7(11)12)3-5(10)8(13-6)14(16)17/h3,7H,2H2,1H3
InChIKeyWAWSFPLFZOXAJS-UHFFFAOYSA-N
MW280.61 g/mol
LogP2.76
Rot. Bonds4

About ethyl 5-chloro-3-(difluoromethyl)-6-nitropyridine-2-carboxylate

ethyl 5-chloro-3-(difluoromethyl)-6-nitropyridine-2-carboxylate (PubChem CID 134684763) has the molecular formula C9H7ClF2N2O4 and a molecular weight of 280.61 g/mol. Its IUPAC name is ethyl 5-chloro-3-(difluoromethyl)-6-nitropyridine-2-carboxylate.

Molecular Properties

Compound Nameethyl 5-chloro-3-(difluoromethyl)-6-nitropyridine-2-carboxylate
PubChem CID134684763
Molecular FormulaC9H7ClF2N2O4
Molecular Weight280.61 g/mol
Exact Mass280.01
IUPAC Nameethyl 5-chloro-3-(difluoromethyl)-6-nitropyridine-2-carboxylate
SMILESCCOC(=O)c1nc([N+](=O)[O-])c(Cl)cc1C(F)F
InChIInChI=1S/C9H7ClF2N2O4/c1-2-18-9(15)6-4(7(11)12)3-5(10)8(13-6)14(16)17/h3,7H,2H2,1H3
InChIKeyWAWSFPLFZOXAJS-UHFFFAOYSA-N
XLogP2.76
TPSA82.33 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500280.61
LogP ≤ 52.76
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 3-chloro-5-(difluoromethyl)-6-nitropyridine-2-carboxylate
CID 134661789
ethyl 3-(difluoromethyl)-5-methyl-6-nitropyridine-2-carboxylate
CID 133098678
ethyl 5-chloro-3-(difluoromethyl)-6-fluoropyridine-2-carboxylate
CID 134672008
5-chloro-3-(difluoromethyl)-6-nitropyridine-2-carbonyl chloride
CID 134670979
ethyl 6-chloro-4-(difluoromethyl)-2-nitropyridine-3-carboxylate
CID 134684758
ethyl 3-chloro-5-(difluoromethyl)-2-nitropyridine-4-carboxylate
CID 134667804
ethyl 3-(difluoromethyl)-6-nitropyridine-2-carboxylate
CID 134670408
ethyl 5-(difluoromethyl)-6-iodo-3-nitropyridine-2-carboxylate
CID 133101673
ethyl 6-amino-4-(difluoromethyl)-3-nitropyridine-2-carboxylate
CID 134670512
ethyl 5-(difluoromethyl)-3-methyl-2-nitropyridine-4-carboxylate
CID 133098749
ethyl 4-(difluoromethyl)-6-iodo-3-nitropyridine-2-carboxylate
CID 133101681
[5-chloro-3-(difluoromethyl)-6-nitro-2-pyridinyl]methanamine
CID 118808844

Frequently Asked Questions

What is the IUPAC name of ethyl 5-chloro-3-(difluoromethyl)-6-nitropyridine-2-carboxylate?
The IUPAC name of ethyl 5-chloro-3-(difluoromethyl)-6-nitropyridine-2-carboxylate (CID 134684763) is ethyl 5-chloro-3-(difluoromethyl)-6-nitropyridine-2-carboxylate.
What is the SMILES notation for ethyl 5-chloro-3-(difluoromethyl)-6-nitropyridine-2-carboxylate?
The canonical SMILES for ethyl 5-chloro-3-(difluoromethyl)-6-nitropyridine-2-carboxylate is CCOC(=O)c1nc([N+](=O)[O-])c(Cl)cc1C(F)F.
What is the InChIKey of ethyl 5-chloro-3-(difluoromethyl)-6-nitropyridine-2-carboxylate?
The InChIKey is WAWSFPLFZOXAJS-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H7ClF2N2O4/c1-2-18-9(15)6-4(7(11)12)3-5(10)8(13-6)14(16)17/h3,7H,2H2,1H3.
What are the key properties of ethyl 5-chloro-3-(difluoromethyl)-6-nitropyridine-2-carboxylate?
ethyl 5-chloro-3-(difluoromethyl)-6-nitropyridine-2-carboxylate has a molecular weight of 280.61 g/mol, XLogP of 2.76, 4 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 5-chloro-3-(difluoromethyl)-6-nitropyridine-2-carboxylate is sourced from PubChem (CID 134684763), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).