(E)-3-(3-chloro-4-oxo-1H-naphthalen-2-yl)-2-methylprop-2-enoic acid

C14H11ClO3 — CID 71022612

IUPAC(E)-3-(3-chloro-4-oxo-1H-naphthalen-2-yl)-2-methylprop-2-enoic acid
SMILESC/C(=C\C1=C(Cl)C(=O)c2ccccc2C1)C(=O)O
InChIInChI=1S/C14H11ClO3/c1-8(14(17)18)6-10-7-9-4-2-3-5-11(9)13(16)12(10)15/h2-6H,7H2,1H3,(H,17,18)/b8-6+
InChIKeyVOLISGKFRZQFGK-SOFGYWHQSA-N
MW262.69 g/mol
LogP2.95
Rot. Bonds2

About (E)-3-(3-chloro-4-oxo-1H-naphthalen-2-yl)-2-methylprop-2-enoic acid

(E)-3-(3-chloro-4-oxo-1H-naphthalen-2-yl)-2-methylprop-2-enoic acid (PubChem CID 71022612) has the molecular formula C14H11ClO3 and a molecular weight of 262.69 g/mol. Its IUPAC name is (E)-3-(3-chloro-4-oxo-1H-naphthalen-2-yl)-2-methylprop-2-enoic acid.

Molecular Properties

Compound Name(E)-3-(3-chloro-4-oxo-1H-naphthalen-2-yl)-2-methylprop-2-enoic acid
PubChem CID71022612
Molecular FormulaC14H11ClO3
Molecular Weight262.69 g/mol
Exact Mass262.04
IUPAC Name(E)-3-(3-chloro-4-oxo-1H-naphthalen-2-yl)-2-methylprop-2-enoic acid
SMILESC/C(=C\C1=C(Cl)C(=O)c2ccccc2C1)C(=O)O
InChIInChI=1S/C14H11ClO3/c1-8(14(17)18)6-10-7-9-4-2-3-5-11(9)13(16)12(10)15/h2-6H,7H2,1H3,(H,17,18)/b8-6+
InChIKeyVOLISGKFRZQFGK-SOFGYWHQSA-N
XLogP2.95
TPSA54.37 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500262.69
LogP ≤ 52.95
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'ene_one_hal(17)', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

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Related Compounds

Dichlone
CID 8342
Benzoylacrylic acid
CID 676116
2-Chloro-1,4-naphthoquinone
CID 13891
trans-3-(2,5-Dimethylbenzoyl)acrylic acid
CID 5324673
2-(Chloromethyl)-3-methyl-1,4-naphthalenedione
CID 123439
2-Chloro-3-(2,4-dioxopentan-3-yl)naphthalene-1,4-dione
CID 275108
3-(3-Chloro-1,4-dihydronaphthalen-2-yl)-2-methylacrylic acid
CID 25235426
(E)-3-(3-Methylthio-1,4-naphthoquinon-2-yl)-2-methylpropenoic Acid
CID 25235469
2-Chloro-3-methylnaphthoquinone
CID 123368
(2E)-4-(2,4-Dimethylphenyl)-4-oxobut-2-enoic acid
CID 5355287
2-Butenoic acid, 4-(3,4-dimethylphenyl)-4-oxo-, (2E)-
CID 12562102
(E)-3-(1,4-Naphthoquinon-2-yl)-2-methylpropenoic acid
CID 25235423

Frequently Asked Questions

What is the IUPAC name of (E)-3-(3-chloro-4-oxo-1H-naphthalen-2-yl)-2-methylprop-2-enoic acid?
The IUPAC name of (E)-3-(3-chloro-4-oxo-1H-naphthalen-2-yl)-2-methylprop-2-enoic acid (CID 71022612) is (E)-3-(3-chloro-4-oxo-1H-naphthalen-2-yl)-2-methylprop-2-enoic acid.
What is the SMILES notation for (E)-3-(3-chloro-4-oxo-1H-naphthalen-2-yl)-2-methylprop-2-enoic acid?
The canonical SMILES for (E)-3-(3-chloro-4-oxo-1H-naphthalen-2-yl)-2-methylprop-2-enoic acid is C/C(=C\C1=C(Cl)C(=O)c2ccccc2C1)C(=O)O.
What is the InChIKey of (E)-3-(3-chloro-4-oxo-1H-naphthalen-2-yl)-2-methylprop-2-enoic acid?
The InChIKey is VOLISGKFRZQFGK-SOFGYWHQSA-N. The full InChI is InChI=1S/C14H11ClO3/c1-8(14(17)18)6-10-7-9-4-2-3-5-11(9)13(16)12(10)15/h2-6H,7H2,1H3,(H,17,18)/b8-6+.
What are the key properties of (E)-3-(3-chloro-4-oxo-1H-naphthalen-2-yl)-2-methylprop-2-enoic acid?
(E)-3-(3-chloro-4-oxo-1H-naphthalen-2-yl)-2-methylprop-2-enoic acid has a molecular weight of 262.69 g/mol, XLogP of 2.95, 2 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (E)-3-(3-chloro-4-oxo-1H-naphthalen-2-yl)-2-methylprop-2-enoic acid is sourced from PubChem (CID 71022612), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).