5-amino-3-(4-bromophenyl)-2-(2-hydroxyethyl)-2-methyl-3H-furan-4-carbonitrile

C14H15BrN2O2 — CID 177400428

IUPAC5-amino-3-(4-bromophenyl)-2-(2-hydroxyethyl)-2-methyl-3H-furan-4-carbonitrile
SMILESCC1(CCO)OC(N)=C(C#N)C1c1ccc(Br)cc1
InChIInChI=1S/C14H15BrN2O2/c1-14(6-7-18)12(11(8-16)13(17)19-14)9-2-4-10(15)5-3-9/h2-5,12,18H,6-7,17H2,1H3
InChIKeyHRFAOTYRXAWRKQ-UHFFFAOYSA-N
MW323.19 g/mol
LogP2.40
Rot. Bonds3

About 5-amino-3-(4-bromophenyl)-2-(2-hydroxyethyl)-2-methyl-3H-furan-4-carbonitrile

5-amino-3-(4-bromophenyl)-2-(2-hydroxyethyl)-2-methyl-3H-furan-4-carbonitrile (PubChem CID 177400428) has the molecular formula C14H15BrN2O2 and a molecular weight of 323.19 g/mol. Its IUPAC name is 5-amino-3-(4-bromophenyl)-2-(2-hydroxyethyl)-2-methyl-3H-furan-4-carbonitrile.

Molecular Properties

Compound Name5-amino-3-(4-bromophenyl)-2-(2-hydroxyethyl)-2-methyl-3H-furan-4-carbonitrile
PubChem CID177400428
Molecular FormulaC14H15BrN2O2
Molecular Weight323.19 g/mol
Exact Mass322.03
IUPAC Name5-amino-3-(4-bromophenyl)-2-(2-hydroxyethyl)-2-methyl-3H-furan-4-carbonitrile
SMILESCC1(CCO)OC(N)=C(C#N)C1c1ccc(Br)cc1
InChIInChI=1S/C14H15BrN2O2/c1-14(6-7-18)12(11(8-16)13(17)19-14)9-2-4-10(15)5-3-9/h2-5,12,18H,6-7,17H2,1H3
InChIKeyHRFAOTYRXAWRKQ-UHFFFAOYSA-N
XLogP2.40
TPSA79.27 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500323.19
LogP ≤ 52.40
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Related Compounds

4-(4-bromophenyl)-2,6-dimethyl-1,4-dihydropyridine-3,5-dicarbonitrile
CID 4073554
ethyl (2R,3R,4R)-6-amino-4-(4-chlorophenyl)-5-cyano-2-ethoxy-3-fluoro-2-methyl-4H-pyran-3-carboxylate
CID 122230191
ethyl (4R)-6-amino-4-(4-bromophenyl)-5-cyano-2-ethyl-4H-pyran-3-carboxylate
CID 1068121
2-amino-4-(4-bromophenyl)-6-(hydroxymethyl)-8-oxo-4H-pyrano[3,2-b]pyran-3-carbonitrile
CID 11838552
ethyl (4S)-6-amino-4-(4-bromophenyl)-5-cyano-2-propyl-4H-pyran-3-carboxylate
CID 1068114
3-(4-bromophenyl)-5',5',6,6-tetramethylspiro[5,7-dihydro-3H-1-benzofuran-2,2'-cyclohexane]-1',3',4-trione
CID 102223154
(4R)-2-amino-4-(4-bromophenyl)-7-methyl-5-oxo-4H-pyrano[2,3-b]pyran-3-carbonitrile
CID 1261448
(4S)-2-amino-4-(4-bromophenyl)-7-methyl-5-oxo-4H-pyrano[2,3-b]pyran-3-carbonitrile
CID 1261450
2-amino-4-(4-bromophenyl)-5-oxo-4,6,7,8-tetrahydrochromene-3-carbonitrile
CID 2838990
(2Z)-5-amino-3-(4-bromophenyl)-2-hydroxyimino-3H-thiophene-4-carbonitrile
CID 6378991
(4R)-2-amino-4-(4-bromophenyl)-5-[4-(4-fluorophenyl)piperazine-1-carbonyl]-6-methyl-4H-pyran-3-carbonitrile
CID 1377809
5-amino-3-(4-bromophenyl)-3-methyl-2H-1,2-oxazole-4-carbonitrile
CID 56935147

Frequently Asked Questions

What is the IUPAC name of 5-amino-3-(4-bromophenyl)-2-(2-hydroxyethyl)-2-methyl-3H-furan-4-carbonitrile?
The IUPAC name of 5-amino-3-(4-bromophenyl)-2-(2-hydroxyethyl)-2-methyl-3H-furan-4-carbonitrile (CID 177400428) is 5-amino-3-(4-bromophenyl)-2-(2-hydroxyethyl)-2-methyl-3H-furan-4-carbonitrile.
What is the SMILES notation for 5-amino-3-(4-bromophenyl)-2-(2-hydroxyethyl)-2-methyl-3H-furan-4-carbonitrile?
The canonical SMILES for 5-amino-3-(4-bromophenyl)-2-(2-hydroxyethyl)-2-methyl-3H-furan-4-carbonitrile is CC1(CCO)OC(N)=C(C#N)C1c1ccc(Br)cc1.
What is the InChIKey of 5-amino-3-(4-bromophenyl)-2-(2-hydroxyethyl)-2-methyl-3H-furan-4-carbonitrile?
The InChIKey is HRFAOTYRXAWRKQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H15BrN2O2/c1-14(6-7-18)12(11(8-16)13(17)19-14)9-2-4-10(15)5-3-9/h2-5,12,18H,6-7,17H2,1H3.
What are the key properties of 5-amino-3-(4-bromophenyl)-2-(2-hydroxyethyl)-2-methyl-3H-furan-4-carbonitrile?
5-amino-3-(4-bromophenyl)-2-(2-hydroxyethyl)-2-methyl-3H-furan-4-carbonitrile has a molecular weight of 323.19 g/mol, XLogP of 2.40, 3 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 5-amino-3-(4-bromophenyl)-2-(2-hydroxyethyl)-2-methyl-3H-furan-4-carbonitrile is sourced from PubChem (CID 177400428), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).