methyl 2-(3-bromo-5-formylphenyl)pyridine-3-carboxylate

C14H10BrNO3 — CID 19093476

IUPACmethyl 2-(3-bromo-5-formylphenyl)pyridine-3-carboxylate
SMILESCOC(=O)c1cccnc1-c1cc(Br)cc(C=O)c1
InChIInChI=1S/C14H10BrNO3/c1-19-14(18)12-3-2-4-16-13(12)10-5-9(8-17)6-11(15)7-10/h2-8H,1H3
InChIKeyBUSMMHGPDHXZJF-UHFFFAOYSA-N
MW320.14 g/mol
LogP3.11
Rot. Bonds3

About methyl 2-(3-bromo-5-formylphenyl)pyridine-3-carboxylate

methyl 2-(3-bromo-5-formylphenyl)pyridine-3-carboxylate (PubChem CID 19093476) has the molecular formula C14H10BrNO3 and a molecular weight of 320.14 g/mol. Its IUPAC name is methyl 2-(3-bromo-5-formylphenyl)pyridine-3-carboxylate.

Molecular Properties

Compound Namemethyl 2-(3-bromo-5-formylphenyl)pyridine-3-carboxylate
PubChem CID19093476
Molecular FormulaC14H10BrNO3
Molecular Weight320.14 g/mol
Exact Mass318.98
IUPAC Namemethyl 2-(3-bromo-5-formylphenyl)pyridine-3-carboxylate
SMILESCOC(=O)c1cccnc1-c1cc(Br)cc(C=O)c1
InChIInChI=1S/C14H10BrNO3/c1-19-14(18)12-3-2-4-16-13(12)10-5-9(8-17)6-11(15)7-10/h2-8H,1H3
InChIKeyBUSMMHGPDHXZJF-UHFFFAOYSA-N
XLogP3.11
TPSA56.26 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500320.14
LogP ≤ 53.11
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'aldehyde', 'substructure': 'N/A'}

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Related Compounds

Benzyl Nicotinate
CID 7191
Nicotinic acid 4-bromo-benzyl ester
CID 887297
6-(3-Bromophenyl)-2-methylpyridine-3-carboxylic acid
CID 7131628
Methyl 6-methylnicotinate
CID 231548
6-Phenylethynyl-nicotinic acid methyl ester
CID 14343219
Ethyl quinoline-3-carboxylate
CID 282842
Methyl 6-phenylnicotinate
CID 13129505
2-(4-Bromophenyl)-2-oxoethyl nicotinate
CID 765179
Ethyl 2-{[(5-bromo-3-pyridinyl)carbonyl]amino}benzoate
CID 835923
(3-Pyridin-2-yl-4,5-dihydro-1,2-oxazol-5-yl)methyl 4-bromobenzoate
CID 2999072
Methyl 1-[2-(4-bromophenyl)-2-oxoethyl]pyridin-1-ium-3-carboxylate chloride
CID 15945222
[2-(3-Bromophenyl)-2-oxoethyl] pyridine-2-carboxylate
CID 23994661

Frequently Asked Questions

What is the IUPAC name of methyl 2-(3-bromo-5-formylphenyl)pyridine-3-carboxylate?
The IUPAC name of methyl 2-(3-bromo-5-formylphenyl)pyridine-3-carboxylate (CID 19093476) is methyl 2-(3-bromo-5-formylphenyl)pyridine-3-carboxylate.
What is the SMILES notation for methyl 2-(3-bromo-5-formylphenyl)pyridine-3-carboxylate?
The canonical SMILES for methyl 2-(3-bromo-5-formylphenyl)pyridine-3-carboxylate is COC(=O)c1cccnc1-c1cc(Br)cc(C=O)c1.
What is the InChIKey of methyl 2-(3-bromo-5-formylphenyl)pyridine-3-carboxylate?
The InChIKey is BUSMMHGPDHXZJF-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H10BrNO3/c1-19-14(18)12-3-2-4-16-13(12)10-5-9(8-17)6-11(15)7-10/h2-8H,1H3.
What are the key properties of methyl 2-(3-bromo-5-formylphenyl)pyridine-3-carboxylate?
methyl 2-(3-bromo-5-formylphenyl)pyridine-3-carboxylate has a molecular weight of 320.14 g/mol, XLogP of 3.11, 3 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 2-(3-bromo-5-formylphenyl)pyridine-3-carboxylate is sourced from PubChem (CID 19093476), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).