6-[(E)-2-carboxyethenyl]naphthalen-2-olate

C13H9O3- — CID 54710469

IUPAC6-[(E)-2-carboxyethenyl]naphthalen-2-olate
SMILESO=C(O)/C=C/c1ccc2cc([O-])ccc2c1
InChIInChI=1S/C13H10O3/c14-12-5-4-10-7-9(2-6-13(15)16)1-3-11(10)8-12/h1-8,14H,(H,15,16)/p-1/b6-2+
InChIKeyIQKSXGQCKLAOLR-QHHAFSJGSA-M
MW213.21 g/mol
LogP2.01
Rot. Bonds2

About 6-[(E)-2-carboxyethenyl]naphthalen-2-olate

6-[(E)-2-carboxyethenyl]naphthalen-2-olate (PubChem CID 54710469) has the molecular formula C13H9O3- and a molecular weight of 213.21 g/mol. Its IUPAC name is 6-[(E)-2-carboxyethenyl]naphthalen-2-olate.

Molecular Properties

Compound Name6-[(E)-2-carboxyethenyl]naphthalen-2-olate
PubChem CID54710469
Molecular FormulaC13H9O3-
Molecular Weight213.21 g/mol
Exact Mass213.06
IUPAC Name6-[(E)-2-carboxyethenyl]naphthalen-2-olate
SMILESO=C(O)/C=C/c1ccc2cc([O-])ccc2c1
InChIInChI=1S/C13H10O3/c14-12-5-4-10-7-9(2-6-13(15)16)1-3-11(10)8-12/h1-8,14H,(H,15,16)/p-1/b6-2+
InChIKeyIQKSXGQCKLAOLR-QHHAFSJGSA-M
XLogP2.01
TPSA60.36 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500213.21
LogP ≤ 52.01
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Related Compounds

(E)-3-(6-methylnaphthalen-2-yl)prop-2-enoic acid
CID 116866093
(E)-3-isoquinolin-6-ylprop-2-enoic acid
CID 82580093
azanium 4-[(E)-2-carboxyethenyl]phenolate
CID 54720228
3-(7-fluorophenanthren-2-yl)prop-2-enoic acid
CID 54156492
(E)-3-(2-oxochromen-6-yl)prop-2-enoic acid
CID 119091472
(E)-3-(3,4-dihydroxyphenyl)prop-2-enoic acid
CID 689043
3-[3-[5-(2-carboxyethenyl)-2-hydroxyphenyl]-4-hydroxyphenyl]prop-2-enoic acid
CID 73319213
acetic acid;3-(3,4-dihydroxyphenyl)prop-2-enoic acid
CID 159549195
5-[(E)-2-carboxyethenyl]-2-methoxyphenolate
CID 54706233
(E)-3-(2-oxochromen-7-yl)prop-2-enoic acid
CID 119091471
(E)-3-(5-formyl-6-methylnaphthalen-2-yl)prop-2-enoic acid
CID 88947361
6-(2-carboxyethenyl)-1H-indole-2-carboxylic acid
CID 169460952

Frequently Asked Questions

What is the IUPAC name of 6-[(E)-2-carboxyethenyl]naphthalen-2-olate?
The IUPAC name of 6-[(E)-2-carboxyethenyl]naphthalen-2-olate (CID 54710469) is 6-[(E)-2-carboxyethenyl]naphthalen-2-olate.
What is the SMILES notation for 6-[(E)-2-carboxyethenyl]naphthalen-2-olate?
The canonical SMILES for 6-[(E)-2-carboxyethenyl]naphthalen-2-olate is O=C(O)/C=C/c1ccc2cc([O-])ccc2c1.
What is the InChIKey of 6-[(E)-2-carboxyethenyl]naphthalen-2-olate?
The InChIKey is IQKSXGQCKLAOLR-QHHAFSJGSA-M. The full InChI is InChI=1S/C13H10O3/c14-12-5-4-10-7-9(2-6-13(15)16)1-3-11(10)8-12/h1-8,14H,(H,15,16)/p-1/b6-2+.
What are the key properties of 6-[(E)-2-carboxyethenyl]naphthalen-2-olate?
6-[(E)-2-carboxyethenyl]naphthalen-2-olate has a molecular weight of 213.21 g/mol, XLogP of 2.01, 2 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 6-[(E)-2-carboxyethenyl]naphthalen-2-olate is sourced from PubChem (CID 54710469), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).