(E)-3-(3-iodo-2-nitrophenyl)prop-2-enoic acid

C9H6INO4 — CID 131526527

IUPAC(E)-3-(3-iodo-2-nitrophenyl)prop-2-enoic acid
SMILESO=C(O)/C=C/c1cccc(I)c1[N+](=O)[O-]
InChIInChI=1S/C9H6INO4/c10-7-3-1-2-6(4-5-8(12)13)9(7)11(14)15/h1-5H,(H,12,13)/b5-4+
InChIKeyPOJVXTLHEIZQRK-SNAWJCMRSA-N
MW319.05 g/mol
LogP2.30
Rot. Bonds3

About (E)-3-(3-iodo-2-nitrophenyl)prop-2-enoic acid

(E)-3-(3-iodo-2-nitrophenyl)prop-2-enoic acid (PubChem CID 131526527) has the molecular formula C9H6INO4 and a molecular weight of 319.05 g/mol. Its IUPAC name is (E)-3-(3-iodo-2-nitrophenyl)prop-2-enoic acid.

Molecular Properties

Compound Name(E)-3-(3-iodo-2-nitrophenyl)prop-2-enoic acid
PubChem CID131526527
Molecular FormulaC9H6INO4
Molecular Weight319.05 g/mol
Exact Mass318.93
IUPAC Name(E)-3-(3-iodo-2-nitrophenyl)prop-2-enoic acid
SMILESO=C(O)/C=C/c1cccc(I)c1[N+](=O)[O-]
InChIInChI=1S/C9H6INO4/c10-7-3-1-2-6(4-5-8(12)13)9(7)11(14)15/h1-5H,(H,12,13)/b5-4+
InChIKeyPOJVXTLHEIZQRK-SNAWJCMRSA-N
XLogP2.30
TPSA80.44 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500319.05
LogP ≤ 52.30
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'iodine', '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-(3-chloro-2-nitrophenyl)prop-2-enoic acid
CID 22023214
(E)-3-[3-(ethylamino)-2-nitrophenyl]prop-2-enoic acid
CID 146314034
3-[3-(2-bromopropanoyl)-2-nitrophenyl]prop-2-enoic acid
CID 165352807
3-(2-fluoro-3-iodophenyl)prop-2-enoic acid
CID 175002597
3-(2-hydroxy-3-nitrophenyl)prop-2-enoic acid
CID 53401649
3-(2-nitro-3-pyridinyl)prop-2-enoic acid
CID 169460459
(E)-3-[4-[(E)-2-carboxyethenyl]-2,3,5,6-tetranitrophenyl]prop-2-enoic acid
CID 126715279
(E)-3-(4-cyano-3-formyl-2-nitrophenyl)prop-2-enoic acid
CID 171018017
(2Z,4Z)-5-(2-nitrophenyl)penta-2,4-dienoic acid
CID 92533335
(E)-3-(2-bromophenyl)prop-2-enoic acid
CID 688321
1-bromo-3-iodo-2-nitrobenzene
CID 66891034
(E)-3-(4-iodo-3-nitrophenyl)prop-2-enoic acid
CID 131540775

Frequently Asked Questions

What is the IUPAC name of (E)-3-(3-iodo-2-nitrophenyl)prop-2-enoic acid?
The IUPAC name of (E)-3-(3-iodo-2-nitrophenyl)prop-2-enoic acid (CID 131526527) is (E)-3-(3-iodo-2-nitrophenyl)prop-2-enoic acid.
What is the SMILES notation for (E)-3-(3-iodo-2-nitrophenyl)prop-2-enoic acid?
The canonical SMILES for (E)-3-(3-iodo-2-nitrophenyl)prop-2-enoic acid is O=C(O)/C=C/c1cccc(I)c1[N+](=O)[O-].
What is the InChIKey of (E)-3-(3-iodo-2-nitrophenyl)prop-2-enoic acid?
The InChIKey is POJVXTLHEIZQRK-SNAWJCMRSA-N. The full InChI is InChI=1S/C9H6INO4/c10-7-3-1-2-6(4-5-8(12)13)9(7)11(14)15/h1-5H,(H,12,13)/b5-4+.
What are the key properties of (E)-3-(3-iodo-2-nitrophenyl)prop-2-enoic acid?
(E)-3-(3-iodo-2-nitrophenyl)prop-2-enoic acid has a molecular weight of 319.05 g/mol, XLogP of 2.30, 3 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (E)-3-(3-iodo-2-nitrophenyl)prop-2-enoic acid is sourced from PubChem (CID 131526527), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).