3-(3-methoxy-4-nitrooxyphenyl)prop-2-enoic acid

C10H9NO6 — CID 123996888

IUPAC3-(3-methoxy-4-nitrooxyphenyl)prop-2-enoic acid
SMILESCOc1cc(C=CC(=O)O)ccc1O[N+](=O)[O-]
InChIInChI=1S/C10H9NO6/c1-16-9-6-7(3-5-10(12)13)2-4-8(9)17-11(14)15/h2-6H,1H3,(H,12,13)
InChIKeyMLCWKPXBGYDBML-UHFFFAOYSA-N
MW239.18 g/mol
LogP1.36
Rot. Bonds5

About 3-(3-methoxy-4-nitrooxyphenyl)prop-2-enoic acid

3-(3-methoxy-4-nitrooxyphenyl)prop-2-enoic acid (PubChem CID 123996888) has the molecular formula C10H9NO6 and a molecular weight of 239.18 g/mol. Its IUPAC name is 3-(3-methoxy-4-nitrooxyphenyl)prop-2-enoic acid.

Molecular Properties

Compound Name3-(3-methoxy-4-nitrooxyphenyl)prop-2-enoic acid
PubChem CID123996888
Molecular FormulaC10H9NO6
Molecular Weight239.18 g/mol
Exact Mass239.04
IUPAC Name3-(3-methoxy-4-nitrooxyphenyl)prop-2-enoic acid
SMILESCOc1cc(C=CC(=O)O)ccc1O[N+](=O)[O-]
InChIInChI=1S/C10H9NO6/c1-16-9-6-7(3-5-10(12)13)2-4-8(9)17-11(14)15/h2-6H,1H3,(H,12,13)
InChIKeyMLCWKPXBGYDBML-UHFFFAOYSA-N
XLogP1.36
TPSA98.90 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500239.18
LogP ≤ 51.36
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'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

(E)-3-(3-methoxy-4-sulfanyloxyphenyl)prop-2-enoic acid
CID 145055482
(4-formyl-2-methoxyphenyl) nitrate
CID 22323696
3-[3-methoxy-4-(5-nitrooxypentoxy)phenyl]prop-2-enoic acid
CID 175897427
chloro(methyl)mercury;3-(3,4-dimethoxyphenyl)prop-2-enoic acid
CID 67566046
(E)-3-[3-methoxy-4-[(2-methylpropan-2-yl)oxy]phenyl]prop-2-enoic acid
CID 146640129
3-(3-methoxy-4-trimethylsilyloxyphenyl)prop-2-enoic acid
CID 71444927
(E)-3-(3,4-dimethoxyphenyl)prop-2-enoic acid;ethane;2-methylpropan-2-ol
CID 142376812
5-[(E)-2-carboxyethenyl]-2-methoxyphenolate
CID 54706233
(E)-3-[4-(fluoromethoxy)-3-methoxyphenyl]prop-2-enoic acid
CID 168908115
3-(3-formyl-4-methoxyphenyl)prop-2-enoic acid
CID 123194218
(Z)-3-[4-(difluoromethoxy)-3-methoxyphenyl]prop-2-enoic acid
CID 2341134
3-(3-methoxy-4-phenoxyphenyl)prop-2-enoic acid
CID 172757581

Frequently Asked Questions

What is the IUPAC name of 3-(3-methoxy-4-nitrooxyphenyl)prop-2-enoic acid?
The IUPAC name of 3-(3-methoxy-4-nitrooxyphenyl)prop-2-enoic acid (CID 123996888) is 3-(3-methoxy-4-nitrooxyphenyl)prop-2-enoic acid.
What is the SMILES notation for 3-(3-methoxy-4-nitrooxyphenyl)prop-2-enoic acid?
The canonical SMILES for 3-(3-methoxy-4-nitrooxyphenyl)prop-2-enoic acid is COc1cc(C=CC(=O)O)ccc1O[N+](=O)[O-].
What is the InChIKey of 3-(3-methoxy-4-nitrooxyphenyl)prop-2-enoic acid?
The InChIKey is MLCWKPXBGYDBML-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H9NO6/c1-16-9-6-7(3-5-10(12)13)2-4-8(9)17-11(14)15/h2-6H,1H3,(H,12,13).
What are the key properties of 3-(3-methoxy-4-nitrooxyphenyl)prop-2-enoic acid?
3-(3-methoxy-4-nitrooxyphenyl)prop-2-enoic acid has a molecular weight of 239.18 g/mol, XLogP of 1.36, 5 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(3-methoxy-4-nitrooxyphenyl)prop-2-enoic acid is sourced from PubChem (CID 123996888), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).