(E)-3-[3-(2-methylprop-2-enoxy)-4-nitrophenyl]prop-2-enoic acid

C13H13NO5 — CID 62116112

IUPAC(E)-3-[3-(2-methylprop-2-enoxy)-4-nitrophenyl]prop-2-enoic acid
SMILESC=C(C)COc1cc(/C=C/C(=O)O)ccc1[N+](=O)[O-]
InChIInChI=1S/C13H13NO5/c1-9(2)8-19-12-7-10(4-6-13(15)16)3-5-11(12)14(17)18/h3-7H,1,8H2,2H3,(H,15,16)/b6-4+
InChIKeyPDIGXCBUZZWQSW-GQCTYLIASA-N
MW263.25 g/mol
LogP2.65
Rot. Bonds6

About (E)-3-[3-(2-methylprop-2-enoxy)-4-nitrophenyl]prop-2-enoic acid

(E)-3-[3-(2-methylprop-2-enoxy)-4-nitrophenyl]prop-2-enoic acid (PubChem CID 62116112) has the molecular formula C13H13NO5 and a molecular weight of 263.25 g/mol. Its IUPAC name is (E)-3-[3-(2-methylprop-2-enoxy)-4-nitrophenyl]prop-2-enoic acid.

Molecular Properties

Compound Name(E)-3-[3-(2-methylprop-2-enoxy)-4-nitrophenyl]prop-2-enoic acid
PubChem CID62116112
Molecular FormulaC13H13NO5
Molecular Weight263.25 g/mol
Exact Mass263.08
IUPAC Name(E)-3-[3-(2-methylprop-2-enoxy)-4-nitrophenyl]prop-2-enoic acid
SMILESC=C(C)COc1cc(/C=C/C(=O)O)ccc1[N+](=O)[O-]
InChIInChI=1S/C13H13NO5/c1-9(2)8-19-12-7-10(4-6-13(15)16)3-5-11(12)14(17)18/h3-7H,1,8H2,2H3,(H,15,16)/b6-4+
InChIKeyPDIGXCBUZZWQSW-GQCTYLIASA-N
XLogP2.65
TPSA89.67 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500263.25
LogP ≤ 52.65
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'isolated_alkene', '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

3-[3-(2-methylidenebutoxy)-4-nitrophenyl]prop-2-enoic acid
CID 77110325
(E)-3-[3-[(Z)-3-chloro-2-methylprop-2-enoxy]-4-nitrophenyl]prop-2-enoic acid
CID 106438966
3-[3-[3-(methylamino)-3-oxopropoxy]-4-nitrophenyl]prop-2-enoic acid
CID 76939815
(E)-3-(3-but-3-en-2-yloxy-4-nitrophenyl)prop-2-enoic acid
CID 55067529
3-[4-nitro-3-(1,2,4-oxadiazol-3-ylmethoxy)phenyl]prop-2-enoic acid
CID 76935874
(Z)-3-(3-nitro-4-prop-2-enoxyphenyl)prop-2-enoic acid
CID 82152605
3-(3-methyl-4-nitrophenyl)prop-2-enoic acid
CID 71380720
(E)-3-[4-(2-fluoroethoxy)-3-nitrophenyl]prop-2-enoic acid
CID 80694288
(Z)-3-(3-nitro-4-phenylmethoxyphenyl)prop-2-enoic acid
CID 82152609
(E)-3-[4-(3-fluoropropoxy)-3-nitrophenyl]prop-2-enoic acid
CID 81114819
(E)-3-[4-(2,2-difluoroethoxy)-3-nitrophenyl]prop-2-enoic acid
CID 54939622
2-(2-methylprop-2-enoxy)-6-nitrobenzoic acid
CID 107341177

Frequently Asked Questions

What is the IUPAC name of (E)-3-[3-(2-methylprop-2-enoxy)-4-nitrophenyl]prop-2-enoic acid?
The IUPAC name of (E)-3-[3-(2-methylprop-2-enoxy)-4-nitrophenyl]prop-2-enoic acid (CID 62116112) is (E)-3-[3-(2-methylprop-2-enoxy)-4-nitrophenyl]prop-2-enoic acid.
What is the SMILES notation for (E)-3-[3-(2-methylprop-2-enoxy)-4-nitrophenyl]prop-2-enoic acid?
The canonical SMILES for (E)-3-[3-(2-methylprop-2-enoxy)-4-nitrophenyl]prop-2-enoic acid is C=C(C)COc1cc(/C=C/C(=O)O)ccc1[N+](=O)[O-].
What is the InChIKey of (E)-3-[3-(2-methylprop-2-enoxy)-4-nitrophenyl]prop-2-enoic acid?
The InChIKey is PDIGXCBUZZWQSW-GQCTYLIASA-N. The full InChI is InChI=1S/C13H13NO5/c1-9(2)8-19-12-7-10(4-6-13(15)16)3-5-11(12)14(17)18/h3-7H,1,8H2,2H3,(H,15,16)/b6-4+.
What are the key properties of (E)-3-[3-(2-methylprop-2-enoxy)-4-nitrophenyl]prop-2-enoic acid?
(E)-3-[3-(2-methylprop-2-enoxy)-4-nitrophenyl]prop-2-enoic acid has a molecular weight of 263.25 g/mol, XLogP of 2.65, 6 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (E)-3-[3-(2-methylprop-2-enoxy)-4-nitrophenyl]prop-2-enoic acid is sourced from PubChem (CID 62116112), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).