1-[(E)-3-methoxy-3-oxoprop-1-enyl]isoindole-2-carboxylic acid

C13H11NO4 — CID 130339007

IUPAC1-[(E)-3-methoxy-3-oxoprop-1-enyl]isoindole-2-carboxylic acid
SMILESCOC(=O)/C=C/c1c2ccccc2cn1C(=O)O
InChIInChI=1S/C13H11NO4/c1-18-12(15)7-6-11-10-5-3-2-4-9(10)8-14(11)13(16)17/h2-8H,1H3,(H,16,17)/b7-6+
InChIKeyOPKIUOVIUAPISA-VOTSOKGWSA-N
MW245.23 g/mol
LogP2.35
Rot. Bonds2

About 1-[(E)-3-methoxy-3-oxoprop-1-enyl]isoindole-2-carboxylic acid

1-[(E)-3-methoxy-3-oxoprop-1-enyl]isoindole-2-carboxylic acid (PubChem CID 130339007) has the molecular formula C13H11NO4 and a molecular weight of 245.23 g/mol. Its IUPAC name is 1-[(E)-3-methoxy-3-oxoprop-1-enyl]isoindole-2-carboxylic acid.

Molecular Properties

Compound Name1-[(E)-3-methoxy-3-oxoprop-1-enyl]isoindole-2-carboxylic acid
PubChem CID130339007
Molecular FormulaC13H11NO4
Molecular Weight245.23 g/mol
Exact Mass245.07
IUPAC Name1-[(E)-3-methoxy-3-oxoprop-1-enyl]isoindole-2-carboxylic acid
SMILESCOC(=O)/C=C/c1c2ccccc2cn1C(=O)O
InChIInChI=1S/C13H11NO4/c1-18-12(15)7-6-11-10-5-3-2-4-9(10)8-14(11)13(16)17/h2-8H,1H3,(H,16,17)/b7-6+
InChIKeyOPKIUOVIUAPISA-VOTSOKGWSA-N
XLogP2.35
TPSA68.53 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500245.23
LogP ≤ 52.35
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

methyl 3-[4-(2-phenylethenyl)phenyl]prop-2-enoate
CID 622059
methyl (E)-3-[2,3-diamino-4-[(E)-3-methoxy-3-oxoprop-1-enyl]naphthalen-1-yl]prop-2-enoate
CID 102374374
6-(3-methoxy-3-oxoprop-1-enyl)indole-1-carboxylic acid
CID 74020644
methyl (E)-3-(2-formyl-1-methylindol-3-yl)prop-2-enoate
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methyl (E)-3-anthracen-2-ylprop-2-enoate
CID 87861616
methyl (E)-3-[1-(benzenesulfonyl)indol-3-yl]prop-2-enoate
CID 13163106
methyl (E)-3-(2-propan-2-yloxynaphthalen-1-yl)prop-2-enoate
CID 10635746
methyl 3-quinolin-2-ylprop-2-enoate
CID 513392
methyl 3-(4-amino-1-benzoyl-2-oxopyrimidin-5-yl)prop-2-enoate
CID 174482470
1-(2-methyl-2-prop-2-enoyloxypropyl)isoindole-2-carboxylic acid
CID 174976086
methyl 3-(5-naphthalen-1-ylfuran-2-yl)prop-2-enoate
CID 71445900

Frequently Asked Questions

What is the IUPAC name of 1-[(E)-3-methoxy-3-oxoprop-1-enyl]isoindole-2-carboxylic acid?
The IUPAC name of 1-[(E)-3-methoxy-3-oxoprop-1-enyl]isoindole-2-carboxylic acid (CID 130339007) is 1-[(E)-3-methoxy-3-oxoprop-1-enyl]isoindole-2-carboxylic acid.
What is the SMILES notation for 1-[(E)-3-methoxy-3-oxoprop-1-enyl]isoindole-2-carboxylic acid?
The canonical SMILES for 1-[(E)-3-methoxy-3-oxoprop-1-enyl]isoindole-2-carboxylic acid is COC(=O)/C=C/c1c2ccccc2cn1C(=O)O.
What is the InChIKey of 1-[(E)-3-methoxy-3-oxoprop-1-enyl]isoindole-2-carboxylic acid?
The InChIKey is OPKIUOVIUAPISA-VOTSOKGWSA-N. The full InChI is InChI=1S/C13H11NO4/c1-18-12(15)7-6-11-10-5-3-2-4-9(10)8-14(11)13(16)17/h2-8H,1H3,(H,16,17)/b7-6+.
What are the key properties of 1-[(E)-3-methoxy-3-oxoprop-1-enyl]isoindole-2-carboxylic acid?
1-[(E)-3-methoxy-3-oxoprop-1-enyl]isoindole-2-carboxylic acid has a molecular weight of 245.23 g/mol, XLogP of 2.35, 2 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(E)-3-methoxy-3-oxoprop-1-enyl]isoindole-2-carboxylic acid is sourced from PubChem (CID 130339007), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).