2,3-dimethyl-4-nitro-6-prop-2-enylphenol

C11H13NO3 — CID 10488526

IUPAC2,3-dimethyl-4-nitro-6-prop-2-enylphenol
SMILESC=CCc1cc([N+](=O)[O-])c(C)c(C)c1O
InChIInChI=1S/C11H13NO3/c1-4-5-9-6-10(12(14)15)7(2)8(3)11(9)13/h4,6,13H,1,5H2,2-3H3
InChIKeyZWTKDGDRXHTHGW-UHFFFAOYSA-N
MW207.23 g/mol
LogP2.65
Rot. Bonds3

About 2,3-dimethyl-4-nitro-6-prop-2-enylphenol

2,3-dimethyl-4-nitro-6-prop-2-enylphenol (PubChem CID 10488526) has the molecular formula C11H13NO3 and a molecular weight of 207.23 g/mol. Its IUPAC name is 2,3-dimethyl-4-nitro-6-prop-2-enylphenol.

Molecular Properties

Compound Name2,3-dimethyl-4-nitro-6-prop-2-enylphenol
PubChem CID10488526
Molecular FormulaC11H13NO3
Molecular Weight207.23 g/mol
Exact Mass207.09
IUPAC Name2,3-dimethyl-4-nitro-6-prop-2-enylphenol
SMILESC=CCc1cc([N+](=O)[O-])c(C)c(C)c1O
InChIInChI=1S/C11H13NO3/c1-4-5-9-6-10(12(14)15)7(2)8(3)11(9)13/h4,6,13H,1,5H2,2-3H3
InChIKeyZWTKDGDRXHTHGW-UHFFFAOYSA-N
XLogP2.65
TPSA63.37 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500207.23
LogP ≤ 52.65
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'isolated_alkene', '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

6-[(1R)-1-amino-2-hydroxyethyl]-2,3-dimethyl-4-nitrophenol
CID 66515001
3-nitro-4-prop-2-enylbenzoic acid
CID 118878034
5-chloro-2-nitro-4-prop-2-enylbenzenesulfonic acid
CID 88709732
(Z)-3-(2-hydroxy-3,4-dimethyl-5-nitrophenyl)prop-2-enamide
CID 170877724
4-hydroxy-3-methyl-5-prop-2-enylbenzaldehyde
CID 59720398
2,3-dihydroxy-4-methyl-5-nitrobenzaldehyde
CID 175215295
2-ethoxy-4-[(4-methyl-2-nitrophenyl)iminomethyl]-6-prop-2-enylphenol
CID 137173804
4-ethoxy-2-nitro-1-prop-2-enylbenzene
CID 155580614
4-chloro-2,3-dimethyl-6-nitrophenol
CID 23238949
[2-(4-hydroxy-3-nitro-5-prop-2-enylphenyl)-4-prop-2-enylphenyl] dodecanoate
CID 155683028
3-hydroxy-2-methyl-4-prop-2-enylbenzoic acid
CID 90408616
2,6-dibromo-3-methyl-4-nitrophenol
CID 2769633

Frequently Asked Questions

What is the IUPAC name of 2,3-dimethyl-4-nitro-6-prop-2-enylphenol?
The IUPAC name of 2,3-dimethyl-4-nitro-6-prop-2-enylphenol (CID 10488526) is 2,3-dimethyl-4-nitro-6-prop-2-enylphenol.
What is the SMILES notation for 2,3-dimethyl-4-nitro-6-prop-2-enylphenol?
The canonical SMILES for 2,3-dimethyl-4-nitro-6-prop-2-enylphenol is C=CCc1cc([N+](=O)[O-])c(C)c(C)c1O.
What is the InChIKey of 2,3-dimethyl-4-nitro-6-prop-2-enylphenol?
The InChIKey is ZWTKDGDRXHTHGW-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H13NO3/c1-4-5-9-6-10(12(14)15)7(2)8(3)11(9)13/h4,6,13H,1,5H2,2-3H3.
What are the key properties of 2,3-dimethyl-4-nitro-6-prop-2-enylphenol?
2,3-dimethyl-4-nitro-6-prop-2-enylphenol has a molecular weight of 207.23 g/mol, XLogP of 2.65, 3 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2,3-dimethyl-4-nitro-6-prop-2-enylphenol is sourced from PubChem (CID 10488526), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).