(Z)-3-(3-nitro-4-prop-2-enoxyphenyl)prop-2-enoic acid

C12H11NO5 — CID 82152605

IUPAC(Z)-3-(3-nitro-4-prop-2-enoxyphenyl)prop-2-enoic acid
SMILESC=CCOc1ccc(/C=C\C(=O)O)cc1[N+](=O)[O-]
InChIInChI=1S/C12H11NO5/c1-2-7-18-11-5-3-9(4-6-12(14)15)8-10(11)13(16)17/h2-6,8H,1,7H2,(H,14,15)/b6-4-
InChIKeyUZYOIGGUVSVSBG-XQRVVYSFSA-N
MW249.22 g/mol
LogP2.26
Rot. Bonds6

About (Z)-3-(3-nitro-4-prop-2-enoxyphenyl)prop-2-enoic acid

(Z)-3-(3-nitro-4-prop-2-enoxyphenyl)prop-2-enoic acid (PubChem CID 82152605) has the molecular formula C12H11NO5 and a molecular weight of 249.22 g/mol. Its IUPAC name is (Z)-3-(3-nitro-4-prop-2-enoxyphenyl)prop-2-enoic acid.

Molecular Properties

Compound Name(Z)-3-(3-nitro-4-prop-2-enoxyphenyl)prop-2-enoic acid
PubChem CID82152605
Molecular FormulaC12H11NO5
Molecular Weight249.22 g/mol
Exact Mass249.06
IUPAC Name(Z)-3-(3-nitro-4-prop-2-enoxyphenyl)prop-2-enoic acid
SMILESC=CCOc1ccc(/C=C\C(=O)O)cc1[N+](=O)[O-]
InChIInChI=1S/C12H11NO5/c1-2-7-18-11-5-3-9(4-6-12(14)15)8-10(11)13(16)17/h2-6,8H,1,7H2,(H,14,15)/b6-4-
InChIKeyUZYOIGGUVSVSBG-XQRVVYSFSA-N
XLogP2.26
TPSA89.67 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500249.22
LogP ≤ 52.26
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

(E)-3-[4-(2-fluoroethoxy)-3-nitrophenyl]prop-2-enoic acid
CID 80694288
(E)-3-(3-nitro-4-prop-2-enoxyphenyl)prop-2-en-1-ol
CID 14835708
(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
(Z)-3-(3-nitro-4-phenylmethoxyphenyl)prop-2-enoic acid
CID 82152609
(E)-3-[4-(3-amino-2-methyl-3-oxopropoxy)-3-nitrophenyl]prop-2-enoic acid
CID 43312324
(E)-3-[4-[1-(methylamino)-1-oxopropan-2-yl]oxy-3-nitrophenyl]prop-2-enoic acid
CID 43137799
(E)-3-[3-(2-methylprop-2-enoxy)-4-nitrophenyl]prop-2-enoic acid
CID 62116112
(E)-3-(4-iodo-3-nitrophenyl)prop-2-enoic acid
CID 131540775
methyl (E)-3-[4-(methoxymethoxy)-3-nitrophenyl]prop-2-enoate
CID 19801836
3-[3-(2-methylidenebutoxy)-4-nitrophenyl]prop-2-enoic acid
CID 77110325
(E)-3-[4-(3-chlorophenoxy)-3-nitrophenyl]prop-2-enoic acid
CID 5399154

Frequently Asked Questions

What is the IUPAC name of (Z)-3-(3-nitro-4-prop-2-enoxyphenyl)prop-2-enoic acid?
The IUPAC name of (Z)-3-(3-nitro-4-prop-2-enoxyphenyl)prop-2-enoic acid (CID 82152605) is (Z)-3-(3-nitro-4-prop-2-enoxyphenyl)prop-2-enoic acid.
What is the SMILES notation for (Z)-3-(3-nitro-4-prop-2-enoxyphenyl)prop-2-enoic acid?
The canonical SMILES for (Z)-3-(3-nitro-4-prop-2-enoxyphenyl)prop-2-enoic acid is C=CCOc1ccc(/C=C\C(=O)O)cc1[N+](=O)[O-].
What is the InChIKey of (Z)-3-(3-nitro-4-prop-2-enoxyphenyl)prop-2-enoic acid?
The InChIKey is UZYOIGGUVSVSBG-XQRVVYSFSA-N. The full InChI is InChI=1S/C12H11NO5/c1-2-7-18-11-5-3-9(4-6-12(14)15)8-10(11)13(16)17/h2-6,8H,1,7H2,(H,14,15)/b6-4-.
What are the key properties of (Z)-3-(3-nitro-4-prop-2-enoxyphenyl)prop-2-enoic acid?
(Z)-3-(3-nitro-4-prop-2-enoxyphenyl)prop-2-enoic acid has a molecular weight of 249.22 g/mol, XLogP of 2.26, 6 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (Z)-3-(3-nitro-4-prop-2-enoxyphenyl)prop-2-enoic acid is sourced from PubChem (CID 82152605), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).