N-[3-(2-chloro-4-cyanophenyl)-2,3-dihydroxypropyl]acetamide

C12H13ClN2O3 — CID 170830078

IUPACN-[3-(2-chloro-4-cyanophenyl)-2,3-dihydroxypropyl]acetamide
SMILESCC(=O)NCC(O)C(O)c1ccc(C#N)cc1Cl
InChIInChI=1S/C12H13ClN2O3/c1-7(16)15-6-11(17)12(18)9-3-2-8(5-14)4-10(9)13/h2-4,11-12,17-18H,6H2,1H3,(H,15,16)
InChIKeyOMNCKKIFPNXXIA-UHFFFAOYSA-N
MW268.70 g/mol
LogP0.74
Rot. Bonds4

About N-[3-(2-chloro-4-cyanophenyl)-2,3-dihydroxypropyl]acetamide

N-[3-(2-chloro-4-cyanophenyl)-2,3-dihydroxypropyl]acetamide (PubChem CID 170830078) has the molecular formula C12H13ClN2O3 and a molecular weight of 268.70 g/mol. Its IUPAC name is N-[3-(2-chloro-4-cyanophenyl)-2,3-dihydroxypropyl]acetamide.

Molecular Properties

Compound NameN-[3-(2-chloro-4-cyanophenyl)-2,3-dihydroxypropyl]acetamide
PubChem CID170830078
Molecular FormulaC12H13ClN2O3
Molecular Weight268.70 g/mol
Exact Mass268.06
IUPAC NameN-[3-(2-chloro-4-cyanophenyl)-2,3-dihydroxypropyl]acetamide
SMILESCC(=O)NCC(O)C(O)c1ccc(C#N)cc1Cl
InChIInChI=1S/C12H13ClN2O3/c1-7(16)15-6-11(17)12(18)9-3-2-8(5-14)4-10(9)13/h2-4,11-12,17-18H,6H2,1H3,(H,15,16)
InChIKeyOMNCKKIFPNXXIA-UHFFFAOYSA-N
XLogP0.74
TPSA93.35 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500268.70
LogP ≤ 50.74
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

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Related Compounds

N-[3-(5-cyano-2-fluorophenyl)-2,3-dihydroxypropyl]acetamide
CID 170830081
4-(2-chloro-4-cyanophenyl)-3,4-dihydroxybutanoic acid
CID 171877695
3-chloro-4-[1,2-dihydroxy-4-(methylamino)butyl]benzonitrile
CID 171890237
N-[4-(5-cyano-2-methylphenyl)-3,4-dihydroxybutyl]acetamide
CID 171883104
N-[2,3-dihydroxy-3-(2,3,5-trichlorophenyl)propyl]acetamide
CID 170829873
tert-butyl N-[3-(4-cyano-2-methylphenyl)-2,3-dihydroxypropyl]carbamate
CID 170832172
N-[3-(4-amino-2,6-dichlorophenyl)-2,3-dihydroxypropyl]acetamide
CID 170830135
N-[3-(5-chloro-3-fluoro-2-hydroxyphenyl)-2,3-dihydroxypropyl]acetamide
CID 170830014
N-[3-(5-cyano-1H-pyrazol-4-yl)-2,3-dihydroxypropyl]acetamide
CID 170829570
N-[3-(3-cyano-4-hydroxyphenyl)-2,3-dihydroxypropyl]acetamide
CID 170830168
N-[4-(4-chloro-2-cyanophenyl)-3,4-dihydroxybutyl]acetamide
CID 171883085
9H-fluoren-9-ylmethyl N-[3-(4-cyano-2-methylphenyl)-2,3-dihydroxypropyl]carbamate
CID 170834230

Frequently Asked Questions

What is the IUPAC name of N-[3-(2-chloro-4-cyanophenyl)-2,3-dihydroxypropyl]acetamide?
The IUPAC name of N-[3-(2-chloro-4-cyanophenyl)-2,3-dihydroxypropyl]acetamide (CID 170830078) is N-[3-(2-chloro-4-cyanophenyl)-2,3-dihydroxypropyl]acetamide.
What is the SMILES notation for N-[3-(2-chloro-4-cyanophenyl)-2,3-dihydroxypropyl]acetamide?
The canonical SMILES for N-[3-(2-chloro-4-cyanophenyl)-2,3-dihydroxypropyl]acetamide is CC(=O)NCC(O)C(O)c1ccc(C#N)cc1Cl.
What is the InChIKey of N-[3-(2-chloro-4-cyanophenyl)-2,3-dihydroxypropyl]acetamide?
The InChIKey is OMNCKKIFPNXXIA-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H13ClN2O3/c1-7(16)15-6-11(17)12(18)9-3-2-8(5-14)4-10(9)13/h2-4,11-12,17-18H,6H2,1H3,(H,15,16).
What are the key properties of N-[3-(2-chloro-4-cyanophenyl)-2,3-dihydroxypropyl]acetamide?
N-[3-(2-chloro-4-cyanophenyl)-2,3-dihydroxypropyl]acetamide has a molecular weight of 268.70 g/mol, XLogP of 0.74, 4 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-[3-(2-chloro-4-cyanophenyl)-2,3-dihydroxypropyl]acetamide is sourced from PubChem (CID 170830078), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).