2-[fluoro(prop-2-enyl)carbamoyl]prop-2-enoic acid

C7H8FNO3 — CID 88636966

IUPAC2-[fluoro(prop-2-enyl)carbamoyl]prop-2-enoic acid
SMILESC=CCN(F)C(=O)C(=C)C(=O)O
InChIInChI=1S/C7H8FNO3/c1-3-4-9(8)6(10)5(2)7(11)12/h3H,1-2,4H2,(H,11,12)
InChIKeyBTELTSYRUFMAMT-UHFFFAOYSA-N
MW173.14 g/mol
LogP0.53
Rot. Bonds4

About 2-[fluoro(prop-2-enyl)carbamoyl]prop-2-enoic acid

2-[fluoro(prop-2-enyl)carbamoyl]prop-2-enoic acid (PubChem CID 88636966) has the molecular formula C7H8FNO3 and a molecular weight of 173.14 g/mol. Its IUPAC name is 2-[fluoro(prop-2-enyl)carbamoyl]prop-2-enoic acid.

Molecular Properties

Compound Name2-[fluoro(prop-2-enyl)carbamoyl]prop-2-enoic acid
PubChem CID88636966
Molecular FormulaC7H8FNO3
Molecular Weight173.14 g/mol
Exact Mass173.05
IUPAC Name2-[fluoro(prop-2-enyl)carbamoyl]prop-2-enoic acid
SMILESC=CCN(F)C(=O)C(=C)C(=O)O
InChIInChI=1S/C7H8FNO3/c1-3-4-9(8)6(10)5(2)7(11)12/h3H,1-2,4H2,(H,11,12)
InChIKeyBTELTSYRUFMAMT-UHFFFAOYSA-N
XLogP0.53
TPSA57.61 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms12
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500173.14
LogP ≤ 50.53
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'beta-keto/anhydride', 'substructure': 'N/A'}, {'alert_name': 'isolated_alkene', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_4', 'substructure': 'N/A'}, {'alert_name': 'N-halo', 'substructure': 'N/A'}

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Related Compounds

2-[methyl(prop-2-enyl)amino]-2-oxoacetic acid
CID 71699730
N,N-bis(prop-2-enyl)prop-2-en-1-amine;carbonic acid
CID 173029925
ethyl N-fluoro-N-prop-2-enylcarbamate
CID 88867877
2-fluoro-N-methyl-N-prop-2-enylprop-2-enamide
CID 139381351
carbonic acid;N,N-dihydroxyprop-2-en-1-amine
CID 129188900
(Z)-2-[bis(prop-2-enyl)amino]but-2-enedioic acid
CID 87691672
N,N-bis(prop-2-enyl)carbamoyl fluoride
CID 21354913
N,N'-dimethyl-N,N'-bis(prop-2-enyl)oxamide
CID 71483404
2-methylidenepropanedioic acid;hydrate
CID 158875494
2-[prop-2-enoyl(prop-2-enyl)amino]acetic acid
CID 79256407
4-[bis(prop-2-enyl)amino]-3,4-dioxobutanoic acid
CID 20633701
2,2,2-trichloro-N,N-bis(prop-2-enyl)acetamide
CID 736559

Frequently Asked Questions

What is the IUPAC name of 2-[fluoro(prop-2-enyl)carbamoyl]prop-2-enoic acid?
The IUPAC name of 2-[fluoro(prop-2-enyl)carbamoyl]prop-2-enoic acid (CID 88636966) is 2-[fluoro(prop-2-enyl)carbamoyl]prop-2-enoic acid.
What is the SMILES notation for 2-[fluoro(prop-2-enyl)carbamoyl]prop-2-enoic acid?
The canonical SMILES for 2-[fluoro(prop-2-enyl)carbamoyl]prop-2-enoic acid is C=CCN(F)C(=O)C(=C)C(=O)O.
What is the InChIKey of 2-[fluoro(prop-2-enyl)carbamoyl]prop-2-enoic acid?
The InChIKey is BTELTSYRUFMAMT-UHFFFAOYSA-N. The full InChI is InChI=1S/C7H8FNO3/c1-3-4-9(8)6(10)5(2)7(11)12/h3H,1-2,4H2,(H,11,12).
What are the key properties of 2-[fluoro(prop-2-enyl)carbamoyl]prop-2-enoic acid?
2-[fluoro(prop-2-enyl)carbamoyl]prop-2-enoic acid has a molecular weight of 173.14 g/mol, XLogP of 0.53, 4 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[fluoro(prop-2-enyl)carbamoyl]prop-2-enoic acid is sourced from PubChem (CID 88636966), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).