(E)-3-(3,4-dihydroxy-5-nitrophenyl)-1-(2-hydroxyphenyl)prop-2-en-1-one

C15H11NO6 — CID 18990388

IUPAC(E)-3-(3,4-dihydroxy-5-nitrophenyl)-1-(2-hydroxyphenyl)prop-2-en-1-one
SMILESO=C(/C=C/c1cc(O)c(O)c([N+](=O)[O-])c1)c1ccccc1O
InChIInChI=1S/C15H11NO6/c17-12-4-2-1-3-10(12)13(18)6-5-9-7-11(16(21)22)15(20)14(19)8-9/h1-8,17,19-20H/b6-5+
InChIKeyWMVQYGLKWBXMMT-AATRIKPKSA-N
MW301.25 g/mol
LogP2.61
Rot. Bonds4

About (E)-3-(3,4-dihydroxy-5-nitrophenyl)-1-(2-hydroxyphenyl)prop-2-en-1-one

(E)-3-(3,4-dihydroxy-5-nitrophenyl)-1-(2-hydroxyphenyl)prop-2-en-1-one (PubChem CID 18990388) has the molecular formula C15H11NO6 and a molecular weight of 301.25 g/mol. Its IUPAC name is (E)-3-(3,4-dihydroxy-5-nitrophenyl)-1-(2-hydroxyphenyl)prop-2-en-1-one.

Molecular Properties

Compound Name(E)-3-(3,4-dihydroxy-5-nitrophenyl)-1-(2-hydroxyphenyl)prop-2-en-1-one
PubChem CID18990388
Molecular FormulaC15H11NO6
Molecular Weight301.25 g/mol
Exact Mass301.06
IUPAC Name(E)-3-(3,4-dihydroxy-5-nitrophenyl)-1-(2-hydroxyphenyl)prop-2-en-1-one
SMILESO=C(/C=C/c1cc(O)c(O)c([N+](=O)[O-])c1)c1ccccc1O
InChIInChI=1S/C15H11NO6/c17-12-4-2-1-3-10(12)13(18)6-5-9-7-11(16(21)22)15(20)14(19)8-9/h1-8,17,19-20H/b6-5+
InChIKeyWMVQYGLKWBXMMT-AATRIKPKSA-N
XLogP2.61
TPSA120.90 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500301.25
LogP ≤ 52.61
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 106

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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Related Compounds

(Z)-3-(3,4-dihydroxy-5-nitrophenyl)prop-2-enoic acid
CID 10105070
1-(2-fluorophenyl)-3-(4-hydroxy-3-methoxy-5-nitrophenyl)prop-2-en-1-one
CID 4827526
(E)-3-(3,4-dihydroxy-5-nitrophenyl)-1-(4-methoxyphenyl)prop-2-en-1-one
CID 18990406
2-phenylethyl 3-(3,4-dihydroxy-5-nitrophenyl)prop-2-enoate
CID 75073984
(E)-3-(3-chloro-4-hydroxy-5-methoxyphenyl)-1-(2-nitrophenyl)prop-2-en-1-one
CID 9447993
(E)-3-(3-hydroxy-4-nitrophenyl)-1-phenylprop-2-en-1-one
CID 59917054
(E)-3-(3,4-dihydroxy-5-nitrophenyl)-N,N-diethylprop-2-enamide;ethane
CID 143551437
1-(2-hydroxyphenyl)-3-nitroprop-2-en-1-one
CID 175207110
1-(2-hydroxyphenyl)-3-(4-hydroxyphenyl)prop-2-en-1-one
CID 25861
(E)-3-(4-hydroxy-3-methoxy-5-nitrophenyl)-1-(2,3,4-trichlorophenyl)prop-2-en-1-one
CID 6112370
(E)-1-(2-hydroxyphenyl)-3-(3-hydroxyphenyl)prop-2-en-1-one
CID 5270542
1-(2,4-dimethoxyphenyl)-3-(4-hydroxy-3-methoxy-5-nitrophenyl)prop-2-en-1-one
CID 5222560

Frequently Asked Questions

What is the IUPAC name of (E)-3-(3,4-dihydroxy-5-nitrophenyl)-1-(2-hydroxyphenyl)prop-2-en-1-one?
The IUPAC name of (E)-3-(3,4-dihydroxy-5-nitrophenyl)-1-(2-hydroxyphenyl)prop-2-en-1-one (CID 18990388) is (E)-3-(3,4-dihydroxy-5-nitrophenyl)-1-(2-hydroxyphenyl)prop-2-en-1-one.
What is the SMILES notation for (E)-3-(3,4-dihydroxy-5-nitrophenyl)-1-(2-hydroxyphenyl)prop-2-en-1-one?
The canonical SMILES for (E)-3-(3,4-dihydroxy-5-nitrophenyl)-1-(2-hydroxyphenyl)prop-2-en-1-one is O=C(/C=C/c1cc(O)c(O)c([N+](=O)[O-])c1)c1ccccc1O.
What is the InChIKey of (E)-3-(3,4-dihydroxy-5-nitrophenyl)-1-(2-hydroxyphenyl)prop-2-en-1-one?
The InChIKey is WMVQYGLKWBXMMT-AATRIKPKSA-N. The full InChI is InChI=1S/C15H11NO6/c17-12-4-2-1-3-10(12)13(18)6-5-9-7-11(16(21)22)15(20)14(19)8-9/h1-8,17,19-20H/b6-5+.
What are the key properties of (E)-3-(3,4-dihydroxy-5-nitrophenyl)-1-(2-hydroxyphenyl)prop-2-en-1-one?
(E)-3-(3,4-dihydroxy-5-nitrophenyl)-1-(2-hydroxyphenyl)prop-2-en-1-one has a molecular weight of 301.25 g/mol, XLogP of 2.61, 4 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (E)-3-(3,4-dihydroxy-5-nitrophenyl)-1-(2-hydroxyphenyl)prop-2-en-1-one is sourced from PubChem (CID 18990388), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).