4-[[(Z)-3-carboxyprop-2-enoyl]amino]-3-methylphenolate

C11H10NO4- — CID 54731669

IUPAC4-[[(Z)-3-carboxyprop-2-enoyl]amino]-3-methylphenolate
SMILESCc1cc([O-])ccc1NC(=O)/C=C\C(=O)O
InChIInChI=1S/C11H11NO4/c1-7-6-8(13)2-3-9(7)12-10(14)4-5-11(15)16/h2-6,13H,1H3,(H,12,14)(H,15,16)/p-1/b5-4-
InChIKeyZMIMYKWCTIRVED-PLNGDYQASA-M
MW220.20 g/mol
LogP0.65
Rot. Bonds3

About 4-[[(Z)-3-carboxyprop-2-enoyl]amino]-3-methylphenolate

4-[[(Z)-3-carboxyprop-2-enoyl]amino]-3-methylphenolate (PubChem CID 54731669) has the molecular formula C11H10NO4- and a molecular weight of 220.20 g/mol. Its IUPAC name is 4-[[(Z)-3-carboxyprop-2-enoyl]amino]-3-methylphenolate.

Molecular Properties

Compound Name4-[[(Z)-3-carboxyprop-2-enoyl]amino]-3-methylphenolate
PubChem CID54731669
Molecular FormulaC11H10NO4-
Molecular Weight220.20 g/mol
Exact Mass220.06
IUPAC Name4-[[(Z)-3-carboxyprop-2-enoyl]amino]-3-methylphenolate
SMILESCc1cc([O-])ccc1NC(=O)/C=C\C(=O)O
InChIInChI=1S/C11H11NO4/c1-7-6-8(13)2-3-9(7)12-10(14)4-5-11(15)16/h2-6,13H,1H3,(H,12,14)(H,15,16)/p-1/b5-4-
InChIKeyZMIMYKWCTIRVED-PLNGDYQASA-M
XLogP0.65
TPSA89.46 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500220.20
LogP ≤ 50.65
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

2-(3-carboxyprop-2-enoylamino)-4-methylphenolate
CID 54715397
(E)-4-(5-chloro-2-methylanilino)-4-oxobut-2-enoic acid
CID 710513
(E)-4-[2-[[(E)-3-carboxyprop-2-enoyl]amino]anilino]-4-oxobut-2-enoic acid
CID 717763
(E)-4-(3-hydroxy-4-methylanilino)-4-oxobut-2-enoic acid
CID 107699575
(Z)-4-(4-bromo-3-methylanilino)-4-oxobut-2-enoic acid
CID 28811119
(E)-4-(5-chloro-2-methyl-4-nitroanilino)-4-oxobut-2-enoic acid
CID 104667808
4-[(E)-2-carboxyethenyl]-3-methylphenolate
CID 54694662
(E)-3-(4-acetamido-3-methylphenyl)prop-2-enoic acid
CID 18321824
(E)-4-(2-bromo-5-chloro-4-methylanilino)-4-oxobut-2-enoic acid
CID 104722413
(Z)-4-[3-[[(Z)-3-carboxyprop-2-enoyl]amino]anilino]-4-oxobut-2-enoic acid;hydroiodide
CID 87259063
4-[2-[2-(3-carboxyprop-2-enoylamino)phenyl]anilino]-4-oxobut-2-enoic acid
CID 1068901
(E)-4-(2-fluoro-4-fluorosulfonylanilino)-4-oxobut-2-enoic acid
CID 5369227

Frequently Asked Questions

What is the IUPAC name of 4-[[(Z)-3-carboxyprop-2-enoyl]amino]-3-methylphenolate?
The IUPAC name of 4-[[(Z)-3-carboxyprop-2-enoyl]amino]-3-methylphenolate (CID 54731669) is 4-[[(Z)-3-carboxyprop-2-enoyl]amino]-3-methylphenolate.
What is the SMILES notation for 4-[[(Z)-3-carboxyprop-2-enoyl]amino]-3-methylphenolate?
The canonical SMILES for 4-[[(Z)-3-carboxyprop-2-enoyl]amino]-3-methylphenolate is Cc1cc([O-])ccc1NC(=O)/C=C\C(=O)O.
What is the InChIKey of 4-[[(Z)-3-carboxyprop-2-enoyl]amino]-3-methylphenolate?
The InChIKey is ZMIMYKWCTIRVED-PLNGDYQASA-M. The full InChI is InChI=1S/C11H11NO4/c1-7-6-8(13)2-3-9(7)12-10(14)4-5-11(15)16/h2-6,13H,1H3,(H,12,14)(H,15,16)/p-1/b5-4-.
What are the key properties of 4-[[(Z)-3-carboxyprop-2-enoyl]amino]-3-methylphenolate?
4-[[(Z)-3-carboxyprop-2-enoyl]amino]-3-methylphenolate has a molecular weight of 220.20 g/mol, XLogP of 0.65, 3 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[[(Z)-3-carboxyprop-2-enoyl]amino]-3-methylphenolate is sourced from PubChem (CID 54731669), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).