5-[(3-chloro-4-hydroxyanilino)methyl]furan-2-carbonitrile

C12H9ClN2O2 — CID 107678453

IUPAC5-[(3-chloro-4-hydroxyanilino)methyl]furan-2-carbonitrile
SMILESN#Cc1ccc(CNc2ccc(O)c(Cl)c2)o1
InChIInChI=1S/C12H9ClN2O2/c13-11-5-8(1-4-12(11)16)15-7-10-3-2-9(6-14)17-10/h1-5,15-16H,7H2
InChIKeyVZTPQOXSFAWOAC-UHFFFAOYSA-N
MW248.67 g/mol
LogP3.12
Rot. Bonds3

About 5-[(3-chloro-4-hydroxyanilino)methyl]furan-2-carbonitrile

5-[(3-chloro-4-hydroxyanilino)methyl]furan-2-carbonitrile (PubChem CID 107678453) has the molecular formula C12H9ClN2O2 and a molecular weight of 248.67 g/mol. Its IUPAC name is 5-[(3-chloro-4-hydroxyanilino)methyl]furan-2-carbonitrile.

Molecular Properties

Compound Name5-[(3-chloro-4-hydroxyanilino)methyl]furan-2-carbonitrile
PubChem CID107678453
Molecular FormulaC12H9ClN2O2
Molecular Weight248.67 g/mol
Exact Mass248.04
IUPAC Name5-[(3-chloro-4-hydroxyanilino)methyl]furan-2-carbonitrile
SMILESN#Cc1ccc(CNc2ccc(O)c(Cl)c2)o1
InChIInChI=1S/C12H9ClN2O2/c13-11-5-8(1-4-12(11)16)15-7-10-3-2-9(6-14)17-10/h1-5,15-16H,7H2
InChIKeyVZTPQOXSFAWOAC-UHFFFAOYSA-N
XLogP3.12
TPSA69.19 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500248.67
LogP ≤ 53.12
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

5-[(4-chloro-3-fluoroanilino)methyl]furan-2-carbonitrile
CID 113481534
5-[(4-bromoanilino)methyl]furan-2-carbonitrile
CID 115909240
2-chloro-4-[[5-(hydroxymethyl)furan-2-yl]methylamino]benzonitrile
CID 64578988
N-[3-[(5-cyanofuran-2-yl)methylamino]phenyl]acetamide
CID 115652476
5-[(3,4-diethoxyanilino)methyl]furan-2-carbonitrile
CID 115671135
4-[(5-bromofuran-2-yl)methylamino]-2-chlorobenzonitrile
CID 43348034
5-[(1,3-benzothiazol-6-ylamino)methyl]furan-2-carbonitrile
CID 103818814
N-[4-[(5-cyanofuran-2-yl)methylamino]-2-methoxyphenyl]acetamide
CID 115652550
5-[(3-fluoro-4-pyrrolidin-1-ylanilino)methyl]furan-2-carbonitrile
CID 115743234
5-[[(2-methyl-3H-benzimidazol-5-yl)amino]methyl]furan-2-carbonitrile
CID 115743919
5-[(pyridin-3-ylamino)methyl]furan-2-carbonitrile
CID 115692616
4-[(3-chloro-4-hydroxyanilino)methyl]-1-methylpyrrole-2-carbonitrile
CID 107678363

Frequently Asked Questions

What is the IUPAC name of 5-[(3-chloro-4-hydroxyanilino)methyl]furan-2-carbonitrile?
The IUPAC name of 5-[(3-chloro-4-hydroxyanilino)methyl]furan-2-carbonitrile (CID 107678453) is 5-[(3-chloro-4-hydroxyanilino)methyl]furan-2-carbonitrile.
What is the SMILES notation for 5-[(3-chloro-4-hydroxyanilino)methyl]furan-2-carbonitrile?
The canonical SMILES for 5-[(3-chloro-4-hydroxyanilino)methyl]furan-2-carbonitrile is N#Cc1ccc(CNc2ccc(O)c(Cl)c2)o1.
What is the InChIKey of 5-[(3-chloro-4-hydroxyanilino)methyl]furan-2-carbonitrile?
The InChIKey is VZTPQOXSFAWOAC-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H9ClN2O2/c13-11-5-8(1-4-12(11)16)15-7-10-3-2-9(6-14)17-10/h1-5,15-16H,7H2.
What are the key properties of 5-[(3-chloro-4-hydroxyanilino)methyl]furan-2-carbonitrile?
5-[(3-chloro-4-hydroxyanilino)methyl]furan-2-carbonitrile has a molecular weight of 248.67 g/mol, XLogP of 3.12, 3 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[(3-chloro-4-hydroxyanilino)methyl]furan-2-carbonitrile is sourced from PubChem (CID 107678453), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).