ethane;methyl 5-bromopyridine-2-carboxylate

C9H12BrNO2 — CID 143416930

IUPACethane;methyl 5-bromopyridine-2-carboxylate
SMILESCC.COC(=O)c1ccc(Br)cn1
InChIInChI=1S/C7H6BrNO2.C2H6/c1-11-7(10)6-3-2-5(8)4-9-6;1-2/h2-4H,1H3;1-2H3
InChIKeyCAMJZTJIWBMNEQ-UHFFFAOYSA-N
MW246.10 g/mol
LogP2.66
Rot. Bonds1

About ethane;methyl 5-bromopyridine-2-carboxylate

ethane;methyl 5-bromopyridine-2-carboxylate (PubChem CID 143416930) has the molecular formula C9H12BrNO2 and a molecular weight of 246.10 g/mol. Its IUPAC name is ethane;methyl 5-bromopyridine-2-carboxylate.

Molecular Properties

Compound Nameethane;methyl 5-bromopyridine-2-carboxylate
PubChem CID143416930
Molecular FormulaC9H12BrNO2
Molecular Weight246.10 g/mol
Exact Mass245.01
IUPAC Nameethane;methyl 5-bromopyridine-2-carboxylate
SMILESCC.COC(=O)c1ccc(Br)cn1
InChIInChI=1S/C7H6BrNO2.C2H6/c1-11-7(10)6-3-2-5(8)4-9-6;1-2/h2-4H,1H3;1-2H3
InChIKeyCAMJZTJIWBMNEQ-UHFFFAOYSA-N
XLogP2.66
TPSA39.19 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds1
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500246.10
LogP ≤ 52.66
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Related Compounds

methyl 5-bromopyridine-2-carboxylate
CID 7016458
methyl 5-(6-methoxycarbonyl-3-pyridinyl)pyridine-2-carboxylate
CID 46738787
methyl 5-bromopyridine-2-carboxylate;methyl 5-(5-chloro-2-methylphenyl)pyridine-2-carboxylate
CID 159139193
methyl 5-chloropyridine-2-carboxylate
CID 11298216
5-bromo-N-propan-2-ylpyridine-2-carboxamide
CID 26370111
methyl 3-[(5-bromopyridine-2-carbonyl)amino]benzoate
CID 62958863
5-bromo-N-(2-methoxyethyl)pyridine-2-carboxamide
CID 62954201
methyl 4-[(5-bromopyridine-2-carbonyl)amino]-3-methylbenzoate
CID 62954229
methyl 5-(hydroxymethyl)pyridine-2-carboxylate
CID 18974051
carbon dioxide;methyl 5-methylpyridine-2-carboxylate
CID 157165111
2-bromo-5-(difluoromethyl)pyridine;methyl 5-(difluoromethyl)pyridine-2-carboxylate
CID 158558358
methyl 3-[(5-bromopyridine-2-carbonyl)amino]-4-fluorobenzoate
CID 62953371

Frequently Asked Questions

What is the IUPAC name of ethane;methyl 5-bromopyridine-2-carboxylate?
The IUPAC name of ethane;methyl 5-bromopyridine-2-carboxylate (CID 143416930) is ethane;methyl 5-bromopyridine-2-carboxylate.
What is the SMILES notation for ethane;methyl 5-bromopyridine-2-carboxylate?
The canonical SMILES for ethane;methyl 5-bromopyridine-2-carboxylate is CC.COC(=O)c1ccc(Br)cn1.
What is the InChIKey of ethane;methyl 5-bromopyridine-2-carboxylate?
The InChIKey is CAMJZTJIWBMNEQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C7H6BrNO2.C2H6/c1-11-7(10)6-3-2-5(8)4-9-6;1-2/h2-4H,1H3;1-2H3.
What are the key properties of ethane;methyl 5-bromopyridine-2-carboxylate?
ethane;methyl 5-bromopyridine-2-carboxylate has a molecular weight of 246.10 g/mol, XLogP of 2.66, 1 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for ethane;methyl 5-bromopyridine-2-carboxylate is sourced from PubChem (CID 143416930), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).