(E)-3-(1-hydroxy-3H-2,1-benzoxaborol-6-yl)-1-(3-methoxy-4-nitrophenyl)prop-2-en-1-one

C17H14BNO6 — CID 57387094

IUPAC(E)-3-(1-hydroxy-3H-2,1-benzoxaborol-6-yl)-1-(3-methoxy-4-nitrophenyl)prop-2-en-1-one
SMILESCOc1cc(C(=O)/C=C/c2ccc3c(c2)B(O)OC3)ccc1[N+](=O)[O-]
InChIInChI=1S/C17H14BNO6/c1-24-17-9-12(5-6-15(17)19(22)23)16(20)7-3-11-2-4-13-10-25-18(21)14(13)8-11/h2-9,21H,10H2,1H3/b7-3+
InChIKeyVOTGCDYRXCFKHZ-XVNBXDOJSA-N
MW339.11 g/mol
LogP1.72
Rot. Bonds5

About (E)-3-(1-hydroxy-3H-2,1-benzoxaborol-6-yl)-1-(3-methoxy-4-nitrophenyl)prop-2-en-1-one

(E)-3-(1-hydroxy-3H-2,1-benzoxaborol-6-yl)-1-(3-methoxy-4-nitrophenyl)prop-2-en-1-one (PubChem CID 57387094) has the molecular formula C17H14BNO6 and a molecular weight of 339.11 g/mol. Its IUPAC name is (E)-3-(1-hydroxy-3H-2,1-benzoxaborol-6-yl)-1-(3-methoxy-4-nitrophenyl)prop-2-en-1-one.

Molecular Properties

Compound Name(E)-3-(1-hydroxy-3H-2,1-benzoxaborol-6-yl)-1-(3-methoxy-4-nitrophenyl)prop-2-en-1-one
PubChem CID57387094
Molecular FormulaC17H14BNO6
Molecular Weight339.11 g/mol
Exact Mass339.09
IUPAC Name(E)-3-(1-hydroxy-3H-2,1-benzoxaborol-6-yl)-1-(3-methoxy-4-nitrophenyl)prop-2-en-1-one
SMILESCOc1cc(C(=O)/C=C/c2ccc3c(c2)B(O)OC3)ccc1[N+](=O)[O-]
InChIInChI=1S/C17H14BNO6/c1-24-17-9-12(5-6-15(17)19(22)23)16(20)7-3-11-2-4-13-10-25-18(21)14(13)8-11/h2-9,21H,10H2,1H3/b7-3+
InChIKeyVOTGCDYRXCFKHZ-XVNBXDOJSA-N
XLogP1.72
TPSA98.90 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500339.11
LogP ≤ 51.72
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'heavy_metal', '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)-3-(1-hydroxy-3H-2,1-benzoxaborol-6-yl)-1-(3-methoxy-4-nitrophenyl)prop-2-en-1-one?
The IUPAC name of (E)-3-(1-hydroxy-3H-2,1-benzoxaborol-6-yl)-1-(3-methoxy-4-nitrophenyl)prop-2-en-1-one (CID 57387094) is (E)-3-(1-hydroxy-3H-2,1-benzoxaborol-6-yl)-1-(3-methoxy-4-nitrophenyl)prop-2-en-1-one.
What is the SMILES notation for (E)-3-(1-hydroxy-3H-2,1-benzoxaborol-6-yl)-1-(3-methoxy-4-nitrophenyl)prop-2-en-1-one?
The canonical SMILES for (E)-3-(1-hydroxy-3H-2,1-benzoxaborol-6-yl)-1-(3-methoxy-4-nitrophenyl)prop-2-en-1-one is COc1cc(C(=O)/C=C/c2ccc3c(c2)B(O)OC3)ccc1[N+](=O)[O-].
What is the InChIKey of (E)-3-(1-hydroxy-3H-2,1-benzoxaborol-6-yl)-1-(3-methoxy-4-nitrophenyl)prop-2-en-1-one?
The InChIKey is VOTGCDYRXCFKHZ-XVNBXDOJSA-N. The full InChI is InChI=1S/C17H14BNO6/c1-24-17-9-12(5-6-15(17)19(22)23)16(20)7-3-11-2-4-13-10-25-18(21)14(13)8-11/h2-9,21H,10H2,1H3/b7-3+.
What are the key properties of (E)-3-(1-hydroxy-3H-2,1-benzoxaborol-6-yl)-1-(3-methoxy-4-nitrophenyl)prop-2-en-1-one?
(E)-3-(1-hydroxy-3H-2,1-benzoxaborol-6-yl)-1-(3-methoxy-4-nitrophenyl)prop-2-en-1-one has a molecular weight of 339.11 g/mol, XLogP of 1.72, 5 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (E)-3-(1-hydroxy-3H-2,1-benzoxaborol-6-yl)-1-(3-methoxy-4-nitrophenyl)prop-2-en-1-one is sourced from PubChem (CID 57387094), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).