(E)-4-(3,4-dihydroxy-5-nitrophenyl)-3-methylbut-3-en-2-one

C11H11NO5 — CID 18990348

IUPAC(E)-4-(3,4-dihydroxy-5-nitrophenyl)-3-methylbut-3-en-2-one
SMILESCC(=O)/C(C)=C/c1cc(O)c(O)c([N+](=O)[O-])c1
InChIInChI=1S/C11H11NO5/c1-6(7(2)13)3-8-4-9(12(16)17)11(15)10(14)5-8/h3-5,14-15H,1-2H3/b6-3+
InChIKeyKRPOYUUBZXFYOJ-ZZXKWVIFSA-N
MW237.21 g/mol
LogP2.00
Rot. Bonds3

About (E)-4-(3,4-dihydroxy-5-nitrophenyl)-3-methylbut-3-en-2-one

(E)-4-(3,4-dihydroxy-5-nitrophenyl)-3-methylbut-3-en-2-one (PubChem CID 18990348) has the molecular formula C11H11NO5 and a molecular weight of 237.21 g/mol. Its IUPAC name is (E)-4-(3,4-dihydroxy-5-nitrophenyl)-3-methylbut-3-en-2-one.

Molecular Properties

Compound Name(E)-4-(3,4-dihydroxy-5-nitrophenyl)-3-methylbut-3-en-2-one
PubChem CID18990348
Molecular FormulaC11H11NO5
Molecular Weight237.21 g/mol
Exact Mass237.06
IUPAC Name(E)-4-(3,4-dihydroxy-5-nitrophenyl)-3-methylbut-3-en-2-one
SMILESCC(=O)/C(C)=C/c1cc(O)c(O)c([N+](=O)[O-])c1
InChIInChI=1S/C11H11NO5/c1-6(7(2)13)3-8-4-9(12(16)17)11(15)10(14)5-8/h3-5,14-15H,1-2H3/b6-3+
InChIKeyKRPOYUUBZXFYOJ-ZZXKWVIFSA-N
XLogP2.00
TPSA100.67 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500237.21
LogP ≤ 52.00
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'catechol_A(92)', 'substructure': 'N/A'}, {'alert_name': 'catechol', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}, {'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of (E)-4-(3,4-dihydroxy-5-nitrophenyl)-3-methylbut-3-en-2-one?
The IUPAC name of (E)-4-(3,4-dihydroxy-5-nitrophenyl)-3-methylbut-3-en-2-one (CID 18990348) is (E)-4-(3,4-dihydroxy-5-nitrophenyl)-3-methylbut-3-en-2-one.
What is the SMILES notation for (E)-4-(3,4-dihydroxy-5-nitrophenyl)-3-methylbut-3-en-2-one?
The canonical SMILES for (E)-4-(3,4-dihydroxy-5-nitrophenyl)-3-methylbut-3-en-2-one is CC(=O)/C(C)=C/c1cc(O)c(O)c([N+](=O)[O-])c1.
What is the InChIKey of (E)-4-(3,4-dihydroxy-5-nitrophenyl)-3-methylbut-3-en-2-one?
The InChIKey is KRPOYUUBZXFYOJ-ZZXKWVIFSA-N. The full InChI is InChI=1S/C11H11NO5/c1-6(7(2)13)3-8-4-9(12(16)17)11(15)10(14)5-8/h3-5,14-15H,1-2H3/b6-3+.
What are the key properties of (E)-4-(3,4-dihydroxy-5-nitrophenyl)-3-methylbut-3-en-2-one?
(E)-4-(3,4-dihydroxy-5-nitrophenyl)-3-methylbut-3-en-2-one has a molecular weight of 237.21 g/mol, XLogP of 2.00, 3 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (E)-4-(3,4-dihydroxy-5-nitrophenyl)-3-methylbut-3-en-2-one is sourced from PubChem (CID 18990348), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).