2-chloro-4-(1,3-dihydroxypropan-2-ylamino)benzonitrile

C10H11ClN2O2 — CID 65313974

IUPAC2-chloro-4-(1,3-dihydroxypropan-2-ylamino)benzonitrile
SMILESN#Cc1ccc(NC(CO)CO)cc1Cl
InChIInChI=1S/C10H11ClN2O2/c11-10-3-8(2-1-7(10)4-12)13-9(5-14)6-15/h1-3,9,13-15H,5-6H2
InChIKeyOOYNOQWBLGFLSQ-UHFFFAOYSA-N
MW226.66 g/mol
LogP0.98
Rot. Bonds4

About 2-chloro-4-(1,3-dihydroxypropan-2-ylamino)benzonitrile

2-chloro-4-(1,3-dihydroxypropan-2-ylamino)benzonitrile (PubChem CID 65313974) has the molecular formula C10H11ClN2O2 and a molecular weight of 226.66 g/mol. Its IUPAC name is 2-chloro-4-(1,3-dihydroxypropan-2-ylamino)benzonitrile.

Molecular Properties

Compound Name2-chloro-4-(1,3-dihydroxypropan-2-ylamino)benzonitrile
PubChem CID65313974
Molecular FormulaC10H11ClN2O2
Molecular Weight226.66 g/mol
Exact Mass226.05
IUPAC Name2-chloro-4-(1,3-dihydroxypropan-2-ylamino)benzonitrile
SMILESN#Cc1ccc(NC(CO)CO)cc1Cl
InChIInChI=1S/C10H11ClN2O2/c11-10-3-8(2-1-7(10)4-12)13-9(5-14)6-15/h1-3,9,13-15H,5-6H2
InChIKeyOOYNOQWBLGFLSQ-UHFFFAOYSA-N
XLogP0.98
TPSA76.28 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500226.66
LogP ≤ 50.98
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 2-chloro-4-(1,3-dihydroxypropan-2-ylamino)benzonitrile?
The IUPAC name of 2-chloro-4-(1,3-dihydroxypropan-2-ylamino)benzonitrile (CID 65313974) is 2-chloro-4-(1,3-dihydroxypropan-2-ylamino)benzonitrile.
What is the SMILES notation for 2-chloro-4-(1,3-dihydroxypropan-2-ylamino)benzonitrile?
The canonical SMILES for 2-chloro-4-(1,3-dihydroxypropan-2-ylamino)benzonitrile is N#Cc1ccc(NC(CO)CO)cc1Cl.
What is the InChIKey of 2-chloro-4-(1,3-dihydroxypropan-2-ylamino)benzonitrile?
The InChIKey is OOYNOQWBLGFLSQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H11ClN2O2/c11-10-3-8(2-1-7(10)4-12)13-9(5-14)6-15/h1-3,9,13-15H,5-6H2.
What are the key properties of 2-chloro-4-(1,3-dihydroxypropan-2-ylamino)benzonitrile?
2-chloro-4-(1,3-dihydroxypropan-2-ylamino)benzonitrile has a molecular weight of 226.66 g/mol, XLogP of 0.98, 4 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-chloro-4-(1,3-dihydroxypropan-2-ylamino)benzonitrile is sourced from PubChem (CID 65313974), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).