3-chloro-4-[[5-(hydroxymethyl)furan-2-yl]methylamino]benzonitrile

C13H11ClN2O2 — CID 107807498

IUPAC3-chloro-4-[[5-(hydroxymethyl)furan-2-yl]methylamino]benzonitrile
SMILESN#Cc1ccc(NCc2ccc(CO)o2)c(Cl)c1
InChIInChI=1S/C13H11ClN2O2/c14-12-5-9(6-15)1-4-13(12)16-7-10-2-3-11(8-17)18-10/h1-5,16-17H,7-8H2
InChIKeySQBDBVZLVHEIAL-UHFFFAOYSA-N
MW262.70 g/mol
LogP2.91
Rot. Bonds4

About 3-chloro-4-[[5-(hydroxymethyl)furan-2-yl]methylamino]benzonitrile

3-chloro-4-[[5-(hydroxymethyl)furan-2-yl]methylamino]benzonitrile (PubChem CID 107807498) has the molecular formula C13H11ClN2O2 and a molecular weight of 262.70 g/mol. Its IUPAC name is 3-chloro-4-[[5-(hydroxymethyl)furan-2-yl]methylamino]benzonitrile.

Molecular Properties

Compound Name3-chloro-4-[[5-(hydroxymethyl)furan-2-yl]methylamino]benzonitrile
PubChem CID107807498
Molecular FormulaC13H11ClN2O2
Molecular Weight262.70 g/mol
Exact Mass262.05
IUPAC Name3-chloro-4-[[5-(hydroxymethyl)furan-2-yl]methylamino]benzonitrile
SMILESN#Cc1ccc(NCc2ccc(CO)o2)c(Cl)c1
InChIInChI=1S/C13H11ClN2O2/c14-12-5-9(6-15)1-4-13(12)16-7-10-2-3-11(8-17)18-10/h1-5,16-17H,7-8H2
InChIKeySQBDBVZLVHEIAL-UHFFFAOYSA-N
XLogP2.91
TPSA69.19 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500262.70
LogP ≤ 52.91
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Related Compounds

4-[[5-(hydroxymethyl)furan-2-yl]methylamino]-3-(trifluoromethyl)benzonitrile
CID 64579967
5-[(2-chloro-4-cyanoanilino)methyl]-2-methylfuran-3-carboxylic acid
CID 63094624
4-(1-benzofuran-2-ylmethylamino)-3-chlorobenzonitrile
CID 107807472
2-chloro-4-[[5-(hydroxymethyl)furan-2-yl]methylamino]benzonitrile
CID 64578988
5-[(2-chloro-4-cyanoanilino)methyl]thiophene-3-carbonitrile
CID 114003380
4-[(2-chloro-4-cyanoanilino)methyl]-5-methylfuran-2-carboxylic acid
CID 107808922
3-chloro-4-[(4-ethylphenyl)methylamino]benzonitrile
CID 106899839
[5-[(2-bromo-4-chloroanilino)methyl]furan-2-yl]methanol
CID 81263655
[5-[(5-bromo-2-chloroanilino)methyl]furan-2-yl]methanol
CID 64591430
3-[(5-chlorofuran-2-yl)methylamino]-4-methylbenzonitrile
CID 62105766
N-[4-[(2-chloro-4-cyanoanilino)methyl]phenyl]acetamide
CID 107807525
3-chloro-4-(3-cyanopropylamino)benzonitrile
CID 107807813

Frequently Asked Questions

What is the IUPAC name of 3-chloro-4-[[5-(hydroxymethyl)furan-2-yl]methylamino]benzonitrile?
The IUPAC name of 3-chloro-4-[[5-(hydroxymethyl)furan-2-yl]methylamino]benzonitrile (CID 107807498) is 3-chloro-4-[[5-(hydroxymethyl)furan-2-yl]methylamino]benzonitrile.
What is the SMILES notation for 3-chloro-4-[[5-(hydroxymethyl)furan-2-yl]methylamino]benzonitrile?
The canonical SMILES for 3-chloro-4-[[5-(hydroxymethyl)furan-2-yl]methylamino]benzonitrile is N#Cc1ccc(NCc2ccc(CO)o2)c(Cl)c1.
What is the InChIKey of 3-chloro-4-[[5-(hydroxymethyl)furan-2-yl]methylamino]benzonitrile?
The InChIKey is SQBDBVZLVHEIAL-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H11ClN2O2/c14-12-5-9(6-15)1-4-13(12)16-7-10-2-3-11(8-17)18-10/h1-5,16-17H,7-8H2.
What are the key properties of 3-chloro-4-[[5-(hydroxymethyl)furan-2-yl]methylamino]benzonitrile?
3-chloro-4-[[5-(hydroxymethyl)furan-2-yl]methylamino]benzonitrile has a molecular weight of 262.70 g/mol, XLogP of 2.91, 4 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-chloro-4-[[5-(hydroxymethyl)furan-2-yl]methylamino]benzonitrile is sourced from PubChem (CID 107807498), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).