2-(4,5-dimethoxy-2-nitrophenyl)-2-hydroxyacetonitrile

C10H10N2O5 — CID 171371576

IUPAC2-(4,5-dimethoxy-2-nitrophenyl)-2-hydroxyacetonitrile
SMILESCOc1cc(C(O)C#N)c([N+](=O)[O-])cc1OC
InChIInChI=1S/C10H10N2O5/c1-16-9-3-6(8(13)5-11)7(12(14)15)4-10(9)17-2/h3-4,8,13H,1-2H3
InChIKeyQJFYLJBVLXRDMI-UHFFFAOYSA-N
MW238.20 g/mol
LogP1.17
Rot. Bonds4

About 2-(4,5-dimethoxy-2-nitrophenyl)-2-hydroxyacetonitrile

2-(4,5-dimethoxy-2-nitrophenyl)-2-hydroxyacetonitrile (PubChem CID 171371576) has the molecular formula C10H10N2O5 and a molecular weight of 238.20 g/mol. Its IUPAC name is 2-(4,5-dimethoxy-2-nitrophenyl)-2-hydroxyacetonitrile.

Molecular Properties

Compound Name2-(4,5-dimethoxy-2-nitrophenyl)-2-hydroxyacetonitrile
PubChem CID171371576
Molecular FormulaC10H10N2O5
Molecular Weight238.20 g/mol
Exact Mass238.06
IUPAC Name2-(4,5-dimethoxy-2-nitrophenyl)-2-hydroxyacetonitrile
SMILESCOc1cc(C(O)C#N)c([N+](=O)[O-])cc1OC
InChIInChI=1S/C10H10N2O5/c1-16-9-3-6(8(13)5-11)7(12(14)15)4-10(9)17-2/h3-4,8,13H,1-2H3
InChIKeyQJFYLJBVLXRDMI-UHFFFAOYSA-N
XLogP1.17
TPSA105.62 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500238.20
LogP ≤ 51.17
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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

(1S)-1-(4,5-dimethoxy-2-nitrophenyl)ethanol
CID 916121
(1R)-1-(4,5-dimethoxy-2-nitrophenyl)ethanol
CID 916122
3-(4,5-dimethoxy-2-nitrophenyl)butan-2-ol
CID 83008421
methyl (3S)-3-cyano-3-(4,5-dimethoxy-2-nitrophenyl)propanoate
CID 26435273
ethyl 4-(4,5-dimethoxy-2-nitrophenyl)-4-hydroxybut-2-ynoate
CID 15672998
(4,5-dimethoxy-2-nitrophenyl)-(4-methoxyphenyl)methanol
CID 4598455
2-amino-2-(4,5-dimethoxy-2-nitrophenyl)acetic acid
CID 53419103
3-amino-3-(4,5-dimethoxy-2-nitrophenyl)propanoic acid
CID 53417364
1-(4,5-dimethoxy-2-nitrophenyl)-N-methylethanamine
CID 143593271
3-(4,5-dimethoxy-2-nitrophenyl)butan-2-amine
CID 83007806
1-(4,5-dimethoxy-2-nitrophenyl)-2-phenylethanol
CID 44630810
(1R)-1-(4,5-dimethoxy-2-nitrophenyl)-2-phenylethanol
CID 7172148

Frequently Asked Questions

What is the IUPAC name of 2-(4,5-dimethoxy-2-nitrophenyl)-2-hydroxyacetonitrile?
The IUPAC name of 2-(4,5-dimethoxy-2-nitrophenyl)-2-hydroxyacetonitrile (CID 171371576) is 2-(4,5-dimethoxy-2-nitrophenyl)-2-hydroxyacetonitrile.
What is the SMILES notation for 2-(4,5-dimethoxy-2-nitrophenyl)-2-hydroxyacetonitrile?
The canonical SMILES for 2-(4,5-dimethoxy-2-nitrophenyl)-2-hydroxyacetonitrile is COc1cc(C(O)C#N)c([N+](=O)[O-])cc1OC.
What is the InChIKey of 2-(4,5-dimethoxy-2-nitrophenyl)-2-hydroxyacetonitrile?
The InChIKey is QJFYLJBVLXRDMI-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H10N2O5/c1-16-9-3-6(8(13)5-11)7(12(14)15)4-10(9)17-2/h3-4,8,13H,1-2H3.
What are the key properties of 2-(4,5-dimethoxy-2-nitrophenyl)-2-hydroxyacetonitrile?
2-(4,5-dimethoxy-2-nitrophenyl)-2-hydroxyacetonitrile has a molecular weight of 238.20 g/mol, XLogP of 1.17, 4 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(4,5-dimethoxy-2-nitrophenyl)-2-hydroxyacetonitrile is sourced from PubChem (CID 171371576), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).