(2-but-3-en-2-yloxy-5-nitrophenyl)methanol

C11H13NO4 — CID 62382870

IUPAC(2-but-3-en-2-yloxy-5-nitrophenyl)methanol
SMILESC=CC(C)Oc1ccc([N+](=O)[O-])cc1CO
InChIInChI=1S/C11H13NO4/c1-3-8(2)16-11-5-4-10(12(14)15)6-9(11)7-13/h3-6,8,13H,1,7H2,2H3
InChIKeyKAQCGZJOFQDUAI-UHFFFAOYSA-N
MW223.23 g/mol
LogP2.04
Rot. Bonds5

About (2-but-3-en-2-yloxy-5-nitrophenyl)methanol

(2-but-3-en-2-yloxy-5-nitrophenyl)methanol (PubChem CID 62382870) has the molecular formula C11H13NO4 and a molecular weight of 223.23 g/mol. Its IUPAC name is (2-but-3-en-2-yloxy-5-nitrophenyl)methanol.

Molecular Properties

Compound Name(2-but-3-en-2-yloxy-5-nitrophenyl)methanol
PubChem CID62382870
Molecular FormulaC11H13NO4
Molecular Weight223.23 g/mol
Exact Mass223.08
IUPAC Name(2-but-3-en-2-yloxy-5-nitrophenyl)methanol
SMILESC=CC(C)Oc1ccc([N+](=O)[O-])cc1CO
InChIInChI=1S/C11H13NO4/c1-3-8(2)16-11-5-4-10(12(14)15)6-9(11)7-13/h3-6,8,13H,1,7H2,2H3
InChIKeyKAQCGZJOFQDUAI-UHFFFAOYSA-N
XLogP2.04
TPSA72.60 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500223.23
LogP ≤ 52.04
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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

(2-ethoxy-5-nitrophenyl)methanol
CID 28963811
(5-nitro-2-propan-2-ylphenyl)methanol
CID 118268647
[2-[2-(3-methylbutoxy)ethoxy]-5-nitrophenyl]methanol
CID 61484381
2-[2-(hydroxymethyl)-4-nitrophenoxy]acetamide
CID 43472920
[2-(2-fluoroethoxy)-5-nitrophenyl]methanol
CID 80695743
[2-(2-fluorophenoxy)-5-nitrophenyl]methanol
CID 28964127
2-[2-(hydroxymethyl)-4-nitrophenoxy]-N-methylacetamide
CID 43472899
[2-(3-ethoxypropoxy)-5-nitrophenyl]methanol
CID 65175373
[2-[(3,5-dimethylphenyl)methoxy]-5-nitrophenyl]methanol
CID 61029024
4-[2-(hydroxymethyl)-4-nitrophenoxy]-2-methylbutan-2-ol
CID 79356216
[2-[(4-methylphenyl)methoxy]-5-nitrophenyl]methanol
CID 43472911
4-nitro-1-(4-nitro-2-prop-2-enylphenoxy)-2-prop-2-enylbenzene
CID 87648427

Frequently Asked Questions

What is the IUPAC name of (2-but-3-en-2-yloxy-5-nitrophenyl)methanol?
The IUPAC name of (2-but-3-en-2-yloxy-5-nitrophenyl)methanol (CID 62382870) is (2-but-3-en-2-yloxy-5-nitrophenyl)methanol.
What is the SMILES notation for (2-but-3-en-2-yloxy-5-nitrophenyl)methanol?
The canonical SMILES for (2-but-3-en-2-yloxy-5-nitrophenyl)methanol is C=CC(C)Oc1ccc([N+](=O)[O-])cc1CO.
What is the InChIKey of (2-but-3-en-2-yloxy-5-nitrophenyl)methanol?
The InChIKey is KAQCGZJOFQDUAI-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H13NO4/c1-3-8(2)16-11-5-4-10(12(14)15)6-9(11)7-13/h3-6,8,13H,1,7H2,2H3.
What are the key properties of (2-but-3-en-2-yloxy-5-nitrophenyl)methanol?
(2-but-3-en-2-yloxy-5-nitrophenyl)methanol has a molecular weight of 223.23 g/mol, XLogP of 2.04, 5 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (2-but-3-en-2-yloxy-5-nitrophenyl)methanol is sourced from PubChem (CID 62382870), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).