ethyl 3-chloro-5-(difluoromethyl)-2-nitropyridine-4-carboxylate

C9H7ClF2N2O4 — CID 134667804

IUPACethyl 3-chloro-5-(difluoromethyl)-2-nitropyridine-4-carboxylate
SMILESCCOC(=O)c1c(C(F)F)cnc([N+](=O)[O-])c1Cl
InChIInChI=1S/C9H7ClF2N2O4/c1-2-18-9(15)5-4(7(11)12)3-13-8(6(5)10)14(16)17/h3,7H,2H2,1H3
InChIKeyVOICATOQZYMLQF-UHFFFAOYSA-N
MW280.61 g/mol
LogP2.76
Rot. Bonds4

About ethyl 3-chloro-5-(difluoromethyl)-2-nitropyridine-4-carboxylate

ethyl 3-chloro-5-(difluoromethyl)-2-nitropyridine-4-carboxylate (PubChem CID 134667804) has the molecular formula C9H7ClF2N2O4 and a molecular weight of 280.61 g/mol. Its IUPAC name is ethyl 3-chloro-5-(difluoromethyl)-2-nitropyridine-4-carboxylate.

Molecular Properties

Compound Nameethyl 3-chloro-5-(difluoromethyl)-2-nitropyridine-4-carboxylate
PubChem CID134667804
Molecular FormulaC9H7ClF2N2O4
Molecular Weight280.61 g/mol
Exact Mass280.01
IUPAC Nameethyl 3-chloro-5-(difluoromethyl)-2-nitropyridine-4-carboxylate
SMILESCCOC(=O)c1c(C(F)F)cnc([N+](=O)[O-])c1Cl
InChIInChI=1S/C9H7ClF2N2O4/c1-2-18-9(15)5-4(7(11)12)3-13-8(6(5)10)14(16)17/h3,7H,2H2,1H3
InChIKeyVOICATOQZYMLQF-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 5-(difluoromethyl)-3-methyl-2-nitropyridine-4-carboxylate
CID 133098749
3-chloro-5-(difluoromethyl)-2-nitropyridine-4-carbonyl chloride
CID 134685592
ethyl 6-chloro-4-(difluoromethyl)-2-nitropyridine-3-carboxylate
CID 134684758
ethyl 3-chloro-5-(difluoromethyl)-6-nitropyridine-2-carboxylate
CID 134661789
ethyl 5-chloro-3-(difluoromethyl)-6-nitropyridine-2-carboxylate
CID 134684763
ethyl 5-(difluoromethyl)-2-iodo-4-nitropyridine-3-carboxylate
CID 133101586
ethyl 3-(difluoromethyl)-5-methyl-6-nitropyridine-2-carboxylate
CID 133098678
ethyl 4-(difluoromethyl)-2-nitro-5-(trifluoromethoxy)pyridine-3-carboxylate
CID 134669717
ethyl 4-chloro-5-(difluoromethyl)-2-methoxypyridine-3-carboxylate
CID 134674054
ethyl 4-(difluoromethyl)-5-hydroxy-6-nitropyridine-3-carboxylate
CID 133102804
ethyl 2-[5-(difluoromethyl)-3-fluoro-2-nitro-4-pyridinyl]acetate
CID 133105114
ethyl 2-[5-(difluoromethyl)-4-fluoro-2-nitro-3-pyridinyl]acetate
CID 133104696

Frequently Asked Questions

What is the IUPAC name of ethyl 3-chloro-5-(difluoromethyl)-2-nitropyridine-4-carboxylate?
The IUPAC name of ethyl 3-chloro-5-(difluoromethyl)-2-nitropyridine-4-carboxylate (CID 134667804) is ethyl 3-chloro-5-(difluoromethyl)-2-nitropyridine-4-carboxylate.
What is the SMILES notation for ethyl 3-chloro-5-(difluoromethyl)-2-nitropyridine-4-carboxylate?
The canonical SMILES for ethyl 3-chloro-5-(difluoromethyl)-2-nitropyridine-4-carboxylate is CCOC(=O)c1c(C(F)F)cnc([N+](=O)[O-])c1Cl.
What is the InChIKey of ethyl 3-chloro-5-(difluoromethyl)-2-nitropyridine-4-carboxylate?
The InChIKey is VOICATOQZYMLQF-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H7ClF2N2O4/c1-2-18-9(15)5-4(7(11)12)3-13-8(6(5)10)14(16)17/h3,7H,2H2,1H3.
What are the key properties of ethyl 3-chloro-5-(difluoromethyl)-2-nitropyridine-4-carboxylate?
ethyl 3-chloro-5-(difluoromethyl)-2-nitropyridine-4-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 3-chloro-5-(difluoromethyl)-2-nitropyridine-4-carboxylate is sourced from PubChem (CID 134667804), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).