(E)-3-[1-(2,4-dichlorophenyl)indazol-3-yl]prop-2-enoic acid

C16H10Cl2N2O2 — CID 11616943

IUPAC(E)-3-[1-(2,4-dichlorophenyl)indazol-3-yl]prop-2-enoic acid
SMILESO=C(O)/C=C/c1nn(-c2ccc(Cl)cc2Cl)c2ccccc12
InChIInChI=1S/C16H10Cl2N2O2/c17-10-5-7-15(12(18)9-10)20-14-4-2-1-3-11(14)13(19-20)6-8-16(21)22/h1-9H,(H,21,22)/b8-6+
InChIKeyQIIWJNABJKPYKO-SOFGYWHQSA-N
MW333.17 g/mol
LogP4.43
Rot. Bonds3

About (E)-3-[1-(2,4-dichlorophenyl)indazol-3-yl]prop-2-enoic acid

(E)-3-[1-(2,4-dichlorophenyl)indazol-3-yl]prop-2-enoic acid (PubChem CID 11616943) has the molecular formula C16H10Cl2N2O2 and a molecular weight of 333.17 g/mol. Its IUPAC name is (E)-3-[1-(2,4-dichlorophenyl)indazol-3-yl]prop-2-enoic acid.

Molecular Properties

Compound Name(E)-3-[1-(2,4-dichlorophenyl)indazol-3-yl]prop-2-enoic acid
PubChem CID11616943
Molecular FormulaC16H10Cl2N2O2
Molecular Weight333.17 g/mol
Exact Mass332.01
IUPAC Name(E)-3-[1-(2,4-dichlorophenyl)indazol-3-yl]prop-2-enoic acid
SMILESO=C(O)/C=C/c1nn(-c2ccc(Cl)cc2Cl)c2ccccc12
InChIInChI=1S/C16H10Cl2N2O2/c17-10-5-7-15(12(18)9-10)20-14-4-2-1-3-11(14)13(19-20)6-8-16(21)22/h1-9H,(H,21,22)/b8-6+
InChIKeyQIIWJNABJKPYKO-SOFGYWHQSA-N
XLogP4.43
TPSA55.12 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500333.17
LogP ≤ 54.43
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of (E)-3-[1-(2,4-dichlorophenyl)indazol-3-yl]prop-2-enoic acid?
The IUPAC name of (E)-3-[1-(2,4-dichlorophenyl)indazol-3-yl]prop-2-enoic acid (CID 11616943) is (E)-3-[1-(2,4-dichlorophenyl)indazol-3-yl]prop-2-enoic acid.
What is the SMILES notation for (E)-3-[1-(2,4-dichlorophenyl)indazol-3-yl]prop-2-enoic acid?
The canonical SMILES for (E)-3-[1-(2,4-dichlorophenyl)indazol-3-yl]prop-2-enoic acid is O=C(O)/C=C/c1nn(-c2ccc(Cl)cc2Cl)c2ccccc12.
What is the InChIKey of (E)-3-[1-(2,4-dichlorophenyl)indazol-3-yl]prop-2-enoic acid?
The InChIKey is QIIWJNABJKPYKO-SOFGYWHQSA-N. The full InChI is InChI=1S/C16H10Cl2N2O2/c17-10-5-7-15(12(18)9-10)20-14-4-2-1-3-11(14)13(19-20)6-8-16(21)22/h1-9H,(H,21,22)/b8-6+.
What are the key properties of (E)-3-[1-(2,4-dichlorophenyl)indazol-3-yl]prop-2-enoic acid?
(E)-3-[1-(2,4-dichlorophenyl)indazol-3-yl]prop-2-enoic acid has a molecular weight of 333.17 g/mol, XLogP of 4.43, 3 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (E)-3-[1-(2,4-dichlorophenyl)indazol-3-yl]prop-2-enoic acid is sourced from PubChem (CID 11616943), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).