4-(2-chloro-6-nitrophenyl)-3,4-dihydroxybutanenitrile

C10H9ClN2O4 — CID 171901415

IUPAC4-(2-chloro-6-nitrophenyl)-3,4-dihydroxybutanenitrile
SMILESN#CCC(O)C(O)c1c(Cl)cccc1[N+](=O)[O-]
InChIInChI=1S/C10H9ClN2O4/c11-6-2-1-3-7(13(16)17)9(6)10(15)8(14)4-5-12/h1-3,8,10,14-15H,4H2
InChIKeyGYSOCFYCPYEEJD-UHFFFAOYSA-N
MW256.64 g/mol
LogP1.56
Rot. Bonds4

About 4-(2-chloro-6-nitrophenyl)-3,4-dihydroxybutanenitrile

4-(2-chloro-6-nitrophenyl)-3,4-dihydroxybutanenitrile (PubChem CID 171901415) has the molecular formula C10H9ClN2O4 and a molecular weight of 256.64 g/mol. Its IUPAC name is 4-(2-chloro-6-nitrophenyl)-3,4-dihydroxybutanenitrile.

Molecular Properties

Compound Name4-(2-chloro-6-nitrophenyl)-3,4-dihydroxybutanenitrile
PubChem CID171901415
Molecular FormulaC10H9ClN2O4
Molecular Weight256.64 g/mol
Exact Mass256.03
IUPAC Name4-(2-chloro-6-nitrophenyl)-3,4-dihydroxybutanenitrile
SMILESN#CCC(O)C(O)c1c(Cl)cccc1[N+](=O)[O-]
InChIInChI=1S/C10H9ClN2O4/c11-6-2-1-3-7(13(16)17)9(6)10(15)8(14)4-5-12/h1-3,8,10,14-15H,4H2
InChIKeyGYSOCFYCPYEEJD-UHFFFAOYSA-N
XLogP1.56
TPSA107.39 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500256.64
LogP ≤ 51.56
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Related Compounds

3-amino-1-(2-chloro-6-nitrophenyl)propane-1,2-diol
CID 170828470
3-(2-chloro-6-nitrophenyl)-2,3-dihydroxypropanenitrile
CID 171870679
3,4-dihydroxy-4-(2-methoxy-6-nitrophenyl)butanenitrile
CID 171901680
ethyl (2S)-2-(2-chloro-6-nitrophenyl)-2-cyanoacetate
CID 129405938
4-(6-amino-2-chloro-5-nitro-3-pyridinyl)-3,4-dihydroxybutanenitrile
CID 171901686
4-(5-fluoro-2-nitrophenyl)-3,4-dihydroxybutanenitrile
CID 171901410
1-chloro-3-nitro-2-(1-sulfosulfanylpropan-2-yl)benzene
CID 134882681
ethyl 4-(2-chloro-6-nitrophenyl)-4-hydroxybut-2-ynoate
CID 18358893
3,4-dihydroxy-4-(2-methyl-6-nitrophenyl)butanoic acid
CID 171878151
3-(2,6-dichlorophenyl)pentanedinitrile
CID 13034522
1-(2-chloro-6-nitroanilino)propan-2-ol
CID 62085143
3-(aminomethyl)-4-(2-chloro-6-nitrophenyl)-3-methylbutan-2-ol
CID 65393412

Frequently Asked Questions

What is the IUPAC name of 4-(2-chloro-6-nitrophenyl)-3,4-dihydroxybutanenitrile?
The IUPAC name of 4-(2-chloro-6-nitrophenyl)-3,4-dihydroxybutanenitrile (CID 171901415) is 4-(2-chloro-6-nitrophenyl)-3,4-dihydroxybutanenitrile.
What is the SMILES notation for 4-(2-chloro-6-nitrophenyl)-3,4-dihydroxybutanenitrile?
The canonical SMILES for 4-(2-chloro-6-nitrophenyl)-3,4-dihydroxybutanenitrile is N#CCC(O)C(O)c1c(Cl)cccc1[N+](=O)[O-].
What is the InChIKey of 4-(2-chloro-6-nitrophenyl)-3,4-dihydroxybutanenitrile?
The InChIKey is GYSOCFYCPYEEJD-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H9ClN2O4/c11-6-2-1-3-7(13(16)17)9(6)10(15)8(14)4-5-12/h1-3,8,10,14-15H,4H2.
What are the key properties of 4-(2-chloro-6-nitrophenyl)-3,4-dihydroxybutanenitrile?
4-(2-chloro-6-nitrophenyl)-3,4-dihydroxybutanenitrile has a molecular weight of 256.64 g/mol, XLogP of 1.56, 4 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(2-chloro-6-nitrophenyl)-3,4-dihydroxybutanenitrile is sourced from PubChem (CID 171901415), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).