(E)-3-[4-[(E)-2-carboxyethenyl]-2,3,5,6-tetranitrophenyl]prop-2-enoic acid

C12H6N4O12 — CID 126715279

IUPAC(E)-3-[4-[(E)-2-carboxyethenyl]-2,3,5,6-tetranitrophenyl]prop-2-enoic acid
SMILESO=C(O)/C=C/c1c([N+](=O)[O-])c([N+](=O)[O-])c(/C=C/C(=O)O)c([N+](=O)[O-])c1[N+](=O)[O-]
InChIInChI=1S/C12H6N4O12/c17-7(18)3-1-5-9(13(21)22)11(15(25)26)6(2-4-8(19)20)12(16(27)28)10(5)14(23)24/h1-4H,(H,17,18)(H,19,20)/b3-1+,4-2+
InChIKeyKXXIGARQBNITNL-ZPUQHVIOSA-N
MW398.20 g/mol
LogP1.51
Rot. Bonds8

About (E)-3-[4-[(E)-2-carboxyethenyl]-2,3,5,6-tetranitrophenyl]prop-2-enoic acid

(E)-3-[4-[(E)-2-carboxyethenyl]-2,3,5,6-tetranitrophenyl]prop-2-enoic acid (PubChem CID 126715279) has the molecular formula C12H6N4O12 and a molecular weight of 398.20 g/mol. Its IUPAC name is (E)-3-[4-[(E)-2-carboxyethenyl]-2,3,5,6-tetranitrophenyl]prop-2-enoic acid.

Molecular Properties

Compound Name(E)-3-[4-[(E)-2-carboxyethenyl]-2,3,5,6-tetranitrophenyl]prop-2-enoic acid
PubChem CID126715279
Molecular FormulaC12H6N4O12
Molecular Weight398.20 g/mol
Exact Mass398.00
IUPAC Name(E)-3-[4-[(E)-2-carboxyethenyl]-2,3,5,6-tetranitrophenyl]prop-2-enoic acid
SMILESO=C(O)/C=C/c1c([N+](=O)[O-])c([N+](=O)[O-])c(/C=C/C(=O)O)c([N+](=O)[O-])c1[N+](=O)[O-]
InChIInChI=1S/C12H6N4O12/c17-7(18)3-1-5-9(13(21)22)11(15(25)26)6(2-4-8(19)20)12(16(27)28)10(5)14(23)24/h1-4H,(H,17,18)(H,19,20)/b3-1+,4-2+
InChIKeyKXXIGARQBNITNL-ZPUQHVIOSA-N
XLogP1.51
TPSA247.16 Ų
H-Bond Donors2
H-Bond Acceptors10
Rotatable Bonds8
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500398.20
LogP ≤ 51.51
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 1010

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

3-(3-methoxy-2,6-dinitrophenyl)prop-2-enoic acid
CID 3835991
(E)-3-(3-cyano-6-methyl-2-nitrophenyl)prop-2-enoic acid
CID 170996262
3-(2-chloro-6-nitrophenyl)prop-2-enoic acid
CID 53401627
(E)-3-(3-iodo-2-nitrophenyl)prop-2-enoic acid
CID 131526527
(E)-3-(3-chloro-2-nitrophenyl)prop-2-enoic acid
CID 22023214
(E)-3-(4-cyano-3-formyl-2-nitrophenyl)prop-2-enoic acid
CID 171018017
(E)-but-2-enedioic acid;bis(nitric acid)
CID 172779098
(E)-3-(4-bromo-3-nitro-2-pyridinyl)prop-2-enoic acid
CID 133097952
(E)-3-(3-bromo-2-fluoro-6-nitrophenyl)prop-2-enoic acid
CID 131611062
(E)-3-(2-fluoro-6-methyl-4-nitrophenyl)prop-2-enoic acid
CID 134620420
(E)-3-(3-fluoro-5-formyl-4-nitrophenyl)prop-2-enoic acid
CID 171015121
(E)-3-(3-cyano-5-methyl-4-nitrophenyl)prop-2-enoic acid
CID 170996210

Frequently Asked Questions

What is the IUPAC name of (E)-3-[4-[(E)-2-carboxyethenyl]-2,3,5,6-tetranitrophenyl]prop-2-enoic acid?
The IUPAC name of (E)-3-[4-[(E)-2-carboxyethenyl]-2,3,5,6-tetranitrophenyl]prop-2-enoic acid (CID 126715279) is (E)-3-[4-[(E)-2-carboxyethenyl]-2,3,5,6-tetranitrophenyl]prop-2-enoic acid.
What is the SMILES notation for (E)-3-[4-[(E)-2-carboxyethenyl]-2,3,5,6-tetranitrophenyl]prop-2-enoic acid?
The canonical SMILES for (E)-3-[4-[(E)-2-carboxyethenyl]-2,3,5,6-tetranitrophenyl]prop-2-enoic acid is O=C(O)/C=C/c1c([N+](=O)[O-])c([N+](=O)[O-])c(/C=C/C(=O)O)c([N+](=O)[O-])c1[N+](=O)[O-].
What is the InChIKey of (E)-3-[4-[(E)-2-carboxyethenyl]-2,3,5,6-tetranitrophenyl]prop-2-enoic acid?
The InChIKey is KXXIGARQBNITNL-ZPUQHVIOSA-N. The full InChI is InChI=1S/C12H6N4O12/c17-7(18)3-1-5-9(13(21)22)11(15(25)26)6(2-4-8(19)20)12(16(27)28)10(5)14(23)24/h1-4H,(H,17,18)(H,19,20)/b3-1+,4-2+.
What are the key properties of (E)-3-[4-[(E)-2-carboxyethenyl]-2,3,5,6-tetranitrophenyl]prop-2-enoic acid?
(E)-3-[4-[(E)-2-carboxyethenyl]-2,3,5,6-tetranitrophenyl]prop-2-enoic acid has a molecular weight of 398.20 g/mol, XLogP of 1.51, 8 rotatable bonds, 2 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for (E)-3-[4-[(E)-2-carboxyethenyl]-2,3,5,6-tetranitrophenyl]prop-2-enoic acid is sourced from PubChem (CID 126715279), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).