3-(2-chloro-6-nitrophenyl)-2,3-dihydroxypropanenitrile

C9H7ClN2O4 — CID 171870679

IUPAC3-(2-chloro-6-nitrophenyl)-2,3-dihydroxypropanenitrile
SMILESN#CC(O)C(O)c1c(Cl)cccc1[N+](=O)[O-]
InChIInChI=1S/C9H7ClN2O4/c10-5-2-1-3-6(12(15)16)8(5)9(14)7(13)4-11/h1-3,7,9,13-14H
InChIKeyZMPJBOZCDRVXRD-UHFFFAOYSA-N
MW242.62 g/mol
LogP1.17
Rot. Bonds3

About 3-(2-chloro-6-nitrophenyl)-2,3-dihydroxypropanenitrile

3-(2-chloro-6-nitrophenyl)-2,3-dihydroxypropanenitrile (PubChem CID 171870679) has the molecular formula C9H7ClN2O4 and a molecular weight of 242.62 g/mol. Its IUPAC name is 3-(2-chloro-6-nitrophenyl)-2,3-dihydroxypropanenitrile.

Molecular Properties

Compound Name3-(2-chloro-6-nitrophenyl)-2,3-dihydroxypropanenitrile
PubChem CID171870679
Molecular FormulaC9H7ClN2O4
Molecular Weight242.62 g/mol
Exact Mass242.01
IUPAC Name3-(2-chloro-6-nitrophenyl)-2,3-dihydroxypropanenitrile
SMILESN#CC(O)C(O)c1c(Cl)cccc1[N+](=O)[O-]
InChIInChI=1S/C9H7ClN2O4/c10-5-2-1-3-6(12(15)16)8(5)9(14)7(13)4-11/h1-3,7,9,13-14H
InChIKeyZMPJBOZCDRVXRD-UHFFFAOYSA-N
XLogP1.17
TPSA107.39 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500242.62
LogP ≤ 51.17
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

4-(2-chloro-6-nitrophenyl)-3,4-dihydroxybutanenitrile
CID 171901415
3-amino-1-(2-chloro-6-nitrophenyl)propane-1,2-diol
CID 170828470
ethyl (2S)-2-(2-chloro-6-nitrophenyl)-2-cyanoacetate
CID 129405938
1-chloro-3-nitro-2-(1-sulfosulfanylpropan-2-yl)benzene
CID 134882681
ethyl 4-(2-chloro-6-nitrophenyl)-4-hydroxybut-2-ynoate
CID 18358893
2,3-dihydroxy-3-(4-hydroxy-2-nitrophenyl)propanenitrile
CID 171870730
2-[(2-chloro-6-nitrophenyl)-(1H-pyrrol-2-yl)methyl]-1H-pyrrole
CID 171371941
1-chloro-2-nitrobenzene;methanol
CID 157371441
1-(2-chloro-6-nitroanilino)propan-2-ol
CID 62085143
1-chloro-2-methyl-3-nitrobenzene
CID 6740
2-[(2-chloro-6-nitrophenyl)hydrazinylidene]propanedinitrile
CID 169337431
2-chloro-6-nitrobenzoic acid
CID 170923318

Frequently Asked Questions

What is the IUPAC name of 3-(2-chloro-6-nitrophenyl)-2,3-dihydroxypropanenitrile?
The IUPAC name of 3-(2-chloro-6-nitrophenyl)-2,3-dihydroxypropanenitrile (CID 171870679) is 3-(2-chloro-6-nitrophenyl)-2,3-dihydroxypropanenitrile.
What is the SMILES notation for 3-(2-chloro-6-nitrophenyl)-2,3-dihydroxypropanenitrile?
The canonical SMILES for 3-(2-chloro-6-nitrophenyl)-2,3-dihydroxypropanenitrile is N#CC(O)C(O)c1c(Cl)cccc1[N+](=O)[O-].
What is the InChIKey of 3-(2-chloro-6-nitrophenyl)-2,3-dihydroxypropanenitrile?
The InChIKey is ZMPJBOZCDRVXRD-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H7ClN2O4/c10-5-2-1-3-6(12(15)16)8(5)9(14)7(13)4-11/h1-3,7,9,13-14H.
What are the key properties of 3-(2-chloro-6-nitrophenyl)-2,3-dihydroxypropanenitrile?
3-(2-chloro-6-nitrophenyl)-2,3-dihydroxypropanenitrile has a molecular weight of 242.62 g/mol, XLogP of 1.17, 3 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(2-chloro-6-nitrophenyl)-2,3-dihydroxypropanenitrile is sourced from PubChem (CID 171870679), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).