ethyl 6-bromo-3-(difluoromethyl)-4-nitropyridine-2-carboxylate

C9H7BrF2N2O4 — CID 134675368

IUPACethyl 6-bromo-3-(difluoromethyl)-4-nitropyridine-2-carboxylate
SMILESCCOC(=O)c1nc(Br)cc([N+](=O)[O-])c1C(F)F
InChIInChI=1S/C9H7BrF2N2O4/c1-2-18-9(15)7-6(8(11)12)4(14(16)17)3-5(10)13-7/h3,8H,2H2,1H3
InChIKeyPAWFFQAHBCZPME-UHFFFAOYSA-N
MW325.07 g/mol
LogP2.87
Rot. Bonds4

About ethyl 6-bromo-3-(difluoromethyl)-4-nitropyridine-2-carboxylate

ethyl 6-bromo-3-(difluoromethyl)-4-nitropyridine-2-carboxylate (PubChem CID 134675368) has the molecular formula C9H7BrF2N2O4 and a molecular weight of 325.07 g/mol. Its IUPAC name is ethyl 6-bromo-3-(difluoromethyl)-4-nitropyridine-2-carboxylate.

Molecular Properties

Compound Nameethyl 6-bromo-3-(difluoromethyl)-4-nitropyridine-2-carboxylate
PubChem CID134675368
Molecular FormulaC9H7BrF2N2O4
Molecular Weight325.07 g/mol
Exact Mass323.96
IUPAC Nameethyl 6-bromo-3-(difluoromethyl)-4-nitropyridine-2-carboxylate
SMILESCCOC(=O)c1nc(Br)cc([N+](=O)[O-])c1C(F)F
InChIInChI=1S/C9H7BrF2N2O4/c1-2-18-9(15)7-6(8(11)12)4(14(16)17)3-5(10)13-7/h3,8H,2H2,1H3
InChIKeyPAWFFQAHBCZPME-UHFFFAOYSA-N
XLogP2.87
TPSA82.33 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500325.07
LogP ≤ 52.87
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-amino-6-bromo-3-(difluoromethyl)pyridine-2-carboxylate
CID 134684567
ethyl 5-(difluoromethyl)-6-iodo-3-nitropyridine-2-carboxylate
CID 133101673
ethyl 6-chloro-5-(difluoromethyl)-4-nitropyridine-2-carboxylate
CID 134670947
ethyl 6-(difluoromethyl)-5-methyl-3-nitropyridine-2-carboxylate
CID 133099278
methyl 3-(difluoromethyl)-6-methoxy-4-nitropyridine-2-carboxylate
CID 133099851
[6-bromo-3-(difluoromethyl)-4-nitro-2-pyridinyl]methanol
CID 130069859
ethyl 2-bromo-6-(difluoromethyl)-5-nitropyridine-3-carboxylate
CID 134670850
2-[6-bromo-3-(difluoromethyl)-4-nitro-2-pyridinyl]acetic acid
CID 134674036
ethyl 6-bromo-4-(difluoromethyl)-3-methoxypyridine-2-carboxylate
CID 134671675
ethyl 4-(difluoromethyl)-6-iodo-3-nitropyridine-2-carboxylate
CID 133101681
ethyl 3-(difluoromethyl)-5-methyl-6-nitropyridine-2-carboxylate
CID 133098678
ethyl 3-(difluoromethyl)-2-methoxy-6-nitropyridine-4-carboxylate
CID 133099289

Frequently Asked Questions

What is the IUPAC name of ethyl 6-bromo-3-(difluoromethyl)-4-nitropyridine-2-carboxylate?
The IUPAC name of ethyl 6-bromo-3-(difluoromethyl)-4-nitropyridine-2-carboxylate (CID 134675368) is ethyl 6-bromo-3-(difluoromethyl)-4-nitropyridine-2-carboxylate.
What is the SMILES notation for ethyl 6-bromo-3-(difluoromethyl)-4-nitropyridine-2-carboxylate?
The canonical SMILES for ethyl 6-bromo-3-(difluoromethyl)-4-nitropyridine-2-carboxylate is CCOC(=O)c1nc(Br)cc([N+](=O)[O-])c1C(F)F.
What is the InChIKey of ethyl 6-bromo-3-(difluoromethyl)-4-nitropyridine-2-carboxylate?
The InChIKey is PAWFFQAHBCZPME-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H7BrF2N2O4/c1-2-18-9(15)7-6(8(11)12)4(14(16)17)3-5(10)13-7/h3,8H,2H2,1H3.
What are the key properties of ethyl 6-bromo-3-(difluoromethyl)-4-nitropyridine-2-carboxylate?
ethyl 6-bromo-3-(difluoromethyl)-4-nitropyridine-2-carboxylate has a molecular weight of 325.07 g/mol, XLogP of 2.87, 4 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 6-bromo-3-(difluoromethyl)-4-nitropyridine-2-carboxylate is sourced from PubChem (CID 134675368), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).