methyl 5-[(5-bromo-2-cyanoanilino)methyl]-2-methylfuran-3-carboxylate

C15H13BrN2O3 — CID 107797435

IUPACmethyl 5-[(5-bromo-2-cyanoanilino)methyl]-2-methylfuran-3-carboxylate
SMILESCOC(=O)c1cc(CNc2cc(Br)ccc2C#N)oc1C
InChIInChI=1S/C15H13BrN2O3/c1-9-13(15(19)20-2)6-12(21-9)8-18-14-5-11(16)4-3-10(14)7-17/h3-6,18H,8H2,1-2H3
InChIKeyAREUJTCMRIHWEU-UHFFFAOYSA-N
MW349.18 g/mol
LogP3.62
Rot. Bonds4

About methyl 5-[(5-bromo-2-cyanoanilino)methyl]-2-methylfuran-3-carboxylate

methyl 5-[(5-bromo-2-cyanoanilino)methyl]-2-methylfuran-3-carboxylate (PubChem CID 107797435) has the molecular formula C15H13BrN2O3 and a molecular weight of 349.18 g/mol. Its IUPAC name is methyl 5-[(5-bromo-2-cyanoanilino)methyl]-2-methylfuran-3-carboxylate.

Molecular Properties

Compound Namemethyl 5-[(5-bromo-2-cyanoanilino)methyl]-2-methylfuran-3-carboxylate
PubChem CID107797435
Molecular FormulaC15H13BrN2O3
Molecular Weight349.18 g/mol
Exact Mass348.01
IUPAC Namemethyl 5-[(5-bromo-2-cyanoanilino)methyl]-2-methylfuran-3-carboxylate
SMILESCOC(=O)c1cc(CNc2cc(Br)ccc2C#N)oc1C
InChIInChI=1S/C15H13BrN2O3/c1-9-13(15(19)20-2)6-12(21-9)8-18-14-5-11(16)4-3-10(14)7-17/h3-6,18H,8H2,1-2H3
InChIKeyAREUJTCMRIHWEU-UHFFFAOYSA-N
XLogP3.62
TPSA75.26 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500349.18
LogP ≤ 53.62
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Related Compounds

methyl 2-[(5-bromo-2-cyanoanilino)methyl]benzoate
CID 107797425
methyl 2-methyl-5-[(2-methylanilino)methyl]furan-3-carboxylate
CID 43222319
methyl 5-[(2-chloro-4-methylanilino)methyl]-2-methylfuran-3-carboxylate
CID 37477190
5-[(5-bromo-2-nitroanilino)methyl]-2-methylfuran-3-carboxylic acid
CID 65341989
methyl 5-[(3,5-dimethylanilino)methyl]-2-methylfuran-3-carboxylate
CID 43222394
methyl 5-[(4-bromo-2,6-dichloroanilino)methyl]-2-methylfuran-3-carboxylate
CID 43773757
methyl 5-[[[(1R)-1-(4-bromophenyl)ethyl]amino]methyl]-2-methylfuran-3-carboxylate
CID 81357144
methyl 5-[[(5-bromo-2-iodobenzoyl)amino]methyl]-2-methylfuran-3-carboxylate
CID 55612426
methyl 5-[(2-ethoxyanilino)methyl]-2-methylfuran-3-carboxylate
CID 43222413
5-[(5-bromo-2-cyanoanilino)methyl]-1,2-oxazole-3-carboxylic acid
CID 107799384
methyl 5-[(4-chloro-2-iodoanilino)methyl]-2-methylfuran-3-carboxylate
CID 107631953
4-bromo-2-[[5-(2-methylcyclopropyl)furan-2-yl]methylamino]benzonitrile
CID 107797227

Frequently Asked Questions

What is the IUPAC name of methyl 5-[(5-bromo-2-cyanoanilino)methyl]-2-methylfuran-3-carboxylate?
The IUPAC name of methyl 5-[(5-bromo-2-cyanoanilino)methyl]-2-methylfuran-3-carboxylate (CID 107797435) is methyl 5-[(5-bromo-2-cyanoanilino)methyl]-2-methylfuran-3-carboxylate.
What is the SMILES notation for methyl 5-[(5-bromo-2-cyanoanilino)methyl]-2-methylfuran-3-carboxylate?
The canonical SMILES for methyl 5-[(5-bromo-2-cyanoanilino)methyl]-2-methylfuran-3-carboxylate is COC(=O)c1cc(CNc2cc(Br)ccc2C#N)oc1C.
What is the InChIKey of methyl 5-[(5-bromo-2-cyanoanilino)methyl]-2-methylfuran-3-carboxylate?
The InChIKey is AREUJTCMRIHWEU-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H13BrN2O3/c1-9-13(15(19)20-2)6-12(21-9)8-18-14-5-11(16)4-3-10(14)7-17/h3-6,18H,8H2,1-2H3.
What are the key properties of methyl 5-[(5-bromo-2-cyanoanilino)methyl]-2-methylfuran-3-carboxylate?
methyl 5-[(5-bromo-2-cyanoanilino)methyl]-2-methylfuran-3-carboxylate has a molecular weight of 349.18 g/mol, XLogP of 3.62, 4 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 5-[(5-bromo-2-cyanoanilino)methyl]-2-methylfuran-3-carboxylate is sourced from PubChem (CID 107797435), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).