2-[(E)-2-(4-chlorophenyl)ethenyl]-5-nitrobenzoic acid

C15H10ClNO4 — CID 134086634

IUPAC2-[(E)-2-(4-chlorophenyl)ethenyl]-5-nitrobenzoic acid
SMILESO=C(O)c1cc([N+](=O)[O-])ccc1/C=C/c1ccc(Cl)cc1
InChIInChI=1S/C15H10ClNO4/c16-12-6-2-10(3-7-12)1-4-11-5-8-13(17(20)21)9-14(11)15(18)19/h1-9H,(H,18,19)/b4-1+
InChIKeyBEYULXXGJIPXAE-DAFODLJHSA-N
MW303.70 g/mol
LogP4.12
Rot. Bonds4

About 2-[(E)-2-(4-chlorophenyl)ethenyl]-5-nitrobenzoic acid

2-[(E)-2-(4-chlorophenyl)ethenyl]-5-nitrobenzoic acid (PubChem CID 134086634) has the molecular formula C15H10ClNO4 and a molecular weight of 303.70 g/mol. Its IUPAC name is 2-[(E)-2-(4-chlorophenyl)ethenyl]-5-nitrobenzoic acid.

Molecular Properties

Compound Name2-[(E)-2-(4-chlorophenyl)ethenyl]-5-nitrobenzoic acid
PubChem CID134086634
Molecular FormulaC15H10ClNO4
Molecular Weight303.70 g/mol
Exact Mass303.03
IUPAC Name2-[(E)-2-(4-chlorophenyl)ethenyl]-5-nitrobenzoic acid
SMILESO=C(O)c1cc([N+](=O)[O-])ccc1/C=C/c1ccc(Cl)cc1
InChIInChI=1S/C15H10ClNO4/c16-12-6-2-10(3-7-12)1-4-11-5-8-13(17(20)21)9-14(11)15(18)19/h1-9H,(H,18,19)/b4-1+
InChIKeyBEYULXXGJIPXAE-DAFODLJHSA-N
XLogP4.12
TPSA80.44 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500303.70
LogP ≤ 54.12
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}, {'alert_name': 'stilbene', 'substructure': 'N/A'}

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Related Compounds

2-[(E)-2-(4-hydroxyphenyl)ethenyl]-5-nitrobenzoic acid
CID 134974450
2,4-dichloro-1-[(E)-2-(4-nitrophenyl)ethenyl]benzene
CID 6024519
5-nitro-2-(3-sulfanylprop-1-enyl)benzoic acid
CID 169456045
(E)-3-(4-chlorophenyl)-1-(2-hydroxy-5-nitrophenyl)prop-2-en-1-one
CID 6081182
2-(4-chlorophenyl)-5-nitrobenzoic acid
CID 68803337
CID 161054765
CID 161054765
4-chloro-2-[3-(4-nitrophenyl)prop-2-enoylamino]benzoic acid
CID 54421406
2-(4-chlorophenyl)-4-nitrobenzoic acid
CID 53225851
2-[(E)-2-(4-chlorophenyl)ethenyl]-6-nitro-1,3-benzothiazole
CID 7515538
3-methoxy-2-methyl-4-[2-(4-nitrophenyl)ethenyl]benzoic acid
CID 70504973
bis(4-nitrophthalic acid);zirconium
CID 5176883
carbonochloridic acid;1-chloro-4-nitrobenzene
CID 88640216

Frequently Asked Questions

What is the IUPAC name of 2-[(E)-2-(4-chlorophenyl)ethenyl]-5-nitrobenzoic acid?
The IUPAC name of 2-[(E)-2-(4-chlorophenyl)ethenyl]-5-nitrobenzoic acid (CID 134086634) is 2-[(E)-2-(4-chlorophenyl)ethenyl]-5-nitrobenzoic acid.
What is the SMILES notation for 2-[(E)-2-(4-chlorophenyl)ethenyl]-5-nitrobenzoic acid?
The canonical SMILES for 2-[(E)-2-(4-chlorophenyl)ethenyl]-5-nitrobenzoic acid is O=C(O)c1cc([N+](=O)[O-])ccc1/C=C/c1ccc(Cl)cc1.
What is the InChIKey of 2-[(E)-2-(4-chlorophenyl)ethenyl]-5-nitrobenzoic acid?
The InChIKey is BEYULXXGJIPXAE-DAFODLJHSA-N. The full InChI is InChI=1S/C15H10ClNO4/c16-12-6-2-10(3-7-12)1-4-11-5-8-13(17(20)21)9-14(11)15(18)19/h1-9H,(H,18,19)/b4-1+.
What are the key properties of 2-[(E)-2-(4-chlorophenyl)ethenyl]-5-nitrobenzoic acid?
2-[(E)-2-(4-chlorophenyl)ethenyl]-5-nitrobenzoic acid has a molecular weight of 303.70 g/mol, XLogP of 4.12, 4 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(E)-2-(4-chlorophenyl)ethenyl]-5-nitrobenzoic acid is sourced from PubChem (CID 134086634), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).