4-(4-amino-1,2-dihydroxybutyl)-2-chlorobenzonitrile

C11H13ClN2O2 — CID 171881285

IUPAC4-(4-amino-1,2-dihydroxybutyl)-2-chlorobenzonitrile
SMILESN#Cc1ccc(C(O)C(O)CCN)cc1Cl
InChIInChI=1S/C11H13ClN2O2/c12-9-5-7(1-2-8(9)6-14)11(16)10(15)3-4-13/h1-2,5,10-11,15-16H,3-4,13H2
InChIKeyFQRCLZWWOUVFFQ-UHFFFAOYSA-N
MW240.69 g/mol
LogP0.95
Rot. Bonds4

About 4-(4-amino-1,2-dihydroxybutyl)-2-chlorobenzonitrile

4-(4-amino-1,2-dihydroxybutyl)-2-chlorobenzonitrile (PubChem CID 171881285) has the molecular formula C11H13ClN2O2 and a molecular weight of 240.69 g/mol. Its IUPAC name is 4-(4-amino-1,2-dihydroxybutyl)-2-chlorobenzonitrile.

Molecular Properties

Compound Name4-(4-amino-1,2-dihydroxybutyl)-2-chlorobenzonitrile
PubChem CID171881285
Molecular FormulaC11H13ClN2O2
Molecular Weight240.69 g/mol
Exact Mass240.07
IUPAC Name4-(4-amino-1,2-dihydroxybutyl)-2-chlorobenzonitrile
SMILESN#Cc1ccc(C(O)C(O)CCN)cc1Cl
InChIInChI=1S/C11H13ClN2O2/c12-9-5-7(1-2-8(9)6-14)11(16)10(15)3-4-13/h1-2,5,10-11,15-16H,3-4,13H2
InChIKeyFQRCLZWWOUVFFQ-UHFFFAOYSA-N
XLogP0.95
TPSA90.27 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500240.69
LogP ≤ 50.95
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

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Related Compounds

2-chloro-4-(1,2,3-trihydroxypropyl)benzonitrile
CID 170817886
2-chloro-4-(3-cyano-1,2-dihydroxypropyl)benzonitrile
CID 171900994
2-chloro-4-[1,2-dihydroxy-4-(methylamino)butyl]benzonitrile
CID 171890245
5-(4-amino-1,2-dihydroxybutyl)-2-methoxybenzonitrile
CID 171881743
4-amino-1-(3-bromo-4-chlorophenyl)butane-1,2-diol
CID 171882344
3-(3-chloro-4-cyanophenyl)-2,3-dihydroxypropanoic acid
CID 170823995
5-(4-amino-1,2-dihydroxybutyl)-2-chlorobenzoic acid
CID 171881516
1-[5-(4-amino-1,2-dihydroxybutyl)-2-chlorophenyl]ethanone
CID 171881579
9H-fluoren-9-ylmethyl N-[4-(3-chloro-4-cyanophenyl)-3,4-dihydroxybutyl]carbamate
CID 171886661
2-chloro-4-propan-2-ylbenzonitrile
CID 59856292
5-(4-bromo-1,2-dihydroxybutyl)-2-fluorobenzonitrile
CID 171892016
4-amino-1-(4-amino-3-hydroxyphenyl)butane-1,2-diol
CID 171881025

Frequently Asked Questions

What is the IUPAC name of 4-(4-amino-1,2-dihydroxybutyl)-2-chlorobenzonitrile?
The IUPAC name of 4-(4-amino-1,2-dihydroxybutyl)-2-chlorobenzonitrile (CID 171881285) is 4-(4-amino-1,2-dihydroxybutyl)-2-chlorobenzonitrile.
What is the SMILES notation for 4-(4-amino-1,2-dihydroxybutyl)-2-chlorobenzonitrile?
The canonical SMILES for 4-(4-amino-1,2-dihydroxybutyl)-2-chlorobenzonitrile is N#Cc1ccc(C(O)C(O)CCN)cc1Cl.
What is the InChIKey of 4-(4-amino-1,2-dihydroxybutyl)-2-chlorobenzonitrile?
The InChIKey is FQRCLZWWOUVFFQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H13ClN2O2/c12-9-5-7(1-2-8(9)6-14)11(16)10(15)3-4-13/h1-2,5,10-11,15-16H,3-4,13H2.
What are the key properties of 4-(4-amino-1,2-dihydroxybutyl)-2-chlorobenzonitrile?
4-(4-amino-1,2-dihydroxybutyl)-2-chlorobenzonitrile has a molecular weight of 240.69 g/mol, XLogP of 0.95, 4 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(4-amino-1,2-dihydroxybutyl)-2-chlorobenzonitrile is sourced from PubChem (CID 171881285), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).