(Z)-3-[4-(4-hydroxy-3-nitrosobenzoyl)oxyphenyl]prop-2-enoic acid

C16H11NO6 — CID 11981205

IUPAC(Z)-3-[4-(4-hydroxy-3-nitrosobenzoyl)oxyphenyl]prop-2-enoic acid
SMILESO=Nc1cc(C(=O)Oc2ccc(/C=C\C(=O)O)cc2)ccc1O
InChIInChI=1S/C16H11NO6/c18-14-7-4-11(9-13(14)17-22)16(21)23-12-5-1-10(2-6-12)3-8-15(19)20/h1-9,18H,(H,19,20)/b8-3-
InChIKeyKZOPHCFMEGMURT-BAQGIRSFSA-N
MW313.27 g/mol
LogP3.11
Rot. Bonds5

About (Z)-3-[4-(4-hydroxy-3-nitrosobenzoyl)oxyphenyl]prop-2-enoic acid

(Z)-3-[4-(4-hydroxy-3-nitrosobenzoyl)oxyphenyl]prop-2-enoic acid (PubChem CID 11981205) has the molecular formula C16H11NO6 and a molecular weight of 313.27 g/mol. Its IUPAC name is (Z)-3-[4-(4-hydroxy-3-nitrosobenzoyl)oxyphenyl]prop-2-enoic acid.

Molecular Properties

Compound Name(Z)-3-[4-(4-hydroxy-3-nitrosobenzoyl)oxyphenyl]prop-2-enoic acid
PubChem CID11981205
Molecular FormulaC16H11NO6
Molecular Weight313.27 g/mol
Exact Mass313.06
IUPAC Name(Z)-3-[4-(4-hydroxy-3-nitrosobenzoyl)oxyphenyl]prop-2-enoic acid
SMILESO=Nc1cc(C(=O)Oc2ccc(/C=C\C(=O)O)cc2)ccc1O
InChIInChI=1S/C16H11NO6/c18-14-7-4-11(9-13(14)17-22)16(21)23-12-5-1-10(2-6-12)3-8-15(19)20/h1-9,18H,(H,19,20)/b8-3-
InChIKeyKZOPHCFMEGMURT-BAQGIRSFSA-N
XLogP3.11
TPSA113.26 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500313.27
LogP ≤ 53.11
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}, {'alert_name': 'phenol_ester', 'substructure': 'N/A'}

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Related Compounds

3-[4-(3,4-dimethoxybenzoyl)oxyphenyl]prop-2-enoic acid
CID 70242776
3-[4-(4-aminobenzoyl)oxyphenyl]prop-2-enoic acid
CID 126495558
(4-ethenylphenyl) 3-hydroxy-5-nitrosobenzoate;bis((4-ethenylphenyl) 4-hydroxy-3-nitrosobenzoate);iron
CID 162805275
(E)-3-(3-hydroxy-4-nitrosophenyl)prop-2-enoic acid
CID 88958363
(E)-3-[4-(4-propoxybenzoyl)oxyphenyl]prop-2-enoic acid
CID 70287958
3-[4-[4-(1,1,2,2-tetrafluoroethoxy)benzoyl]oxyphenyl]prop-2-enoic acid
CID 91006163
(E)-3-[4-[4-(2,2,2-trifluoroethoxy)benzoyl]oxyphenyl]prop-2-enoic acid
CID 66822705
(E)-3-[4-[3-fluoro-4-(2-methoxyethoxy)benzoyl]oxyphenyl]prop-2-enoic acid
CID 140939823
(E)-3-[4-[4-(4,4,4-trifluorobutoxy)benzoyl]oxyphenyl]prop-2-enoic acid
CID 59850420
3-[4-[3-methoxy-4-(1,1,2,2-tetrafluoroethoxy)benzoyl]oxyphenyl]prop-2-enoic acid
CID 173076265
(E)-3-[4-[(Z)-1-(4-benzoyloxyphenyl)-2-phenylbut-1-enyl]phenyl]prop-2-enoic acid
CID 11454316
(E)-3-(3,4-dihydroxyphenyl)prop-2-enoic acid
CID 689043

Frequently Asked Questions

What is the IUPAC name of (Z)-3-[4-(4-hydroxy-3-nitrosobenzoyl)oxyphenyl]prop-2-enoic acid?
The IUPAC name of (Z)-3-[4-(4-hydroxy-3-nitrosobenzoyl)oxyphenyl]prop-2-enoic acid (CID 11981205) is (Z)-3-[4-(4-hydroxy-3-nitrosobenzoyl)oxyphenyl]prop-2-enoic acid.
What is the SMILES notation for (Z)-3-[4-(4-hydroxy-3-nitrosobenzoyl)oxyphenyl]prop-2-enoic acid?
The canonical SMILES for (Z)-3-[4-(4-hydroxy-3-nitrosobenzoyl)oxyphenyl]prop-2-enoic acid is O=Nc1cc(C(=O)Oc2ccc(/C=C\C(=O)O)cc2)ccc1O.
What is the InChIKey of (Z)-3-[4-(4-hydroxy-3-nitrosobenzoyl)oxyphenyl]prop-2-enoic acid?
The InChIKey is KZOPHCFMEGMURT-BAQGIRSFSA-N. The full InChI is InChI=1S/C16H11NO6/c18-14-7-4-11(9-13(14)17-22)16(21)23-12-5-1-10(2-6-12)3-8-15(19)20/h1-9,18H,(H,19,20)/b8-3-.
What are the key properties of (Z)-3-[4-(4-hydroxy-3-nitrosobenzoyl)oxyphenyl]prop-2-enoic acid?
(Z)-3-[4-(4-hydroxy-3-nitrosobenzoyl)oxyphenyl]prop-2-enoic acid has a molecular weight of 313.27 g/mol, XLogP of 3.11, 5 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (Z)-3-[4-(4-hydroxy-3-nitrosobenzoyl)oxyphenyl]prop-2-enoic acid is sourced from PubChem (CID 11981205), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).