1-[(Z)-2-bromo-3-oxo-3-propoxyprop-1-enyl]cyclopropane-1-carboxylic acid

C10H13BrO4 — CID 151001639

IUPAC1-[(Z)-2-bromo-3-oxo-3-propoxyprop-1-enyl]cyclopropane-1-carboxylic acid
SMILESCCCOC(=O)/C(Br)=C/C1(C(=O)O)CC1
InChIInChI=1S/C10H13BrO4/c1-2-5-15-8(12)7(11)6-10(3-4-10)9(13)14/h6H,2-5H2,1H3,(H,13,14)/b7-6-
InChIKeyLUFKUSVNPJDGLX-SREVYHEPSA-N
MW277.11 g/mol
LogP2.08
Rot. Bonds5

About 1-[(Z)-2-bromo-3-oxo-3-propoxyprop-1-enyl]cyclopropane-1-carboxylic acid

1-[(Z)-2-bromo-3-oxo-3-propoxyprop-1-enyl]cyclopropane-1-carboxylic acid (PubChem CID 151001639) has the molecular formula C10H13BrO4 and a molecular weight of 277.11 g/mol. Its IUPAC name is 1-[(Z)-2-bromo-3-oxo-3-propoxyprop-1-enyl]cyclopropane-1-carboxylic acid.

Molecular Properties

Compound Name1-[(Z)-2-bromo-3-oxo-3-propoxyprop-1-enyl]cyclopropane-1-carboxylic acid
PubChem CID151001639
Molecular FormulaC10H13BrO4
Molecular Weight277.11 g/mol
Exact Mass276.00
IUPAC Name1-[(Z)-2-bromo-3-oxo-3-propoxyprop-1-enyl]cyclopropane-1-carboxylic acid
SMILESCCCOC(=O)/C(Br)=C/C1(C(=O)O)CC1
InChIInChI=1S/C10H13BrO4/c1-2-5-15-8(12)7(11)6-10(3-4-10)9(13)14/h6H,2-5H2,1H3,(H,13,14)/b7-6-
InChIKeyLUFKUSVNPJDGLX-SREVYHEPSA-N
XLogP2.08
TPSA63.60 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500277.11
LogP ≤ 52.08
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

Analyze 1-[(Z)-2-bromo-3-oxo-3-propoxyprop-1-enyl]cyclopropane-1-carboxylic acid with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

1-(2-bromo-2-carboxyethenyl)cyclopropane-1-carboxylic acid
CID 88684716
1-(3-ethoxy-2-fluoro-3-oxoprop-1-enyl)cyclopropane-1-carboxylic acid
CID 70369383
propyl 2-bromoprop-2-enoate
CID 71576373
2,5-dimethyl-6-oxo-6-propoxyhexa-2,4-dienoic acid
CID 174410036
1-propoxycarbonylcyclobutane-1-carboxylic acid
CID 90449505
1-(2-bromoethenyl)cyclopropane-1-carboxylic acid
CID 88694681
1-O-ethyl 2-O-propyl oxalate
CID 6420312
propyl (E)-3-(aziridin-1-yl)-2-methylprop-2-enoate
CID 142728117
propyl (E)-3-ethoxy-2-methylprop-2-enoate
CID 88810340
propyl 4-bromo-2-methylbut-2-enoate
CID 173164924
propyl 4,4,4-trihydroxy-2-methylbut-2-enoate
CID 174502938
propyl 4-amino-2-methylpent-2-enoate
CID 173339937

Frequently Asked Questions

What is the IUPAC name of 1-[(Z)-2-bromo-3-oxo-3-propoxyprop-1-enyl]cyclopropane-1-carboxylic acid?
The IUPAC name of 1-[(Z)-2-bromo-3-oxo-3-propoxyprop-1-enyl]cyclopropane-1-carboxylic acid (CID 151001639) is 1-[(Z)-2-bromo-3-oxo-3-propoxyprop-1-enyl]cyclopropane-1-carboxylic acid.
What is the SMILES notation for 1-[(Z)-2-bromo-3-oxo-3-propoxyprop-1-enyl]cyclopropane-1-carboxylic acid?
The canonical SMILES for 1-[(Z)-2-bromo-3-oxo-3-propoxyprop-1-enyl]cyclopropane-1-carboxylic acid is CCCOC(=O)/C(Br)=C/C1(C(=O)O)CC1.
What is the InChIKey of 1-[(Z)-2-bromo-3-oxo-3-propoxyprop-1-enyl]cyclopropane-1-carboxylic acid?
The InChIKey is LUFKUSVNPJDGLX-SREVYHEPSA-N. The full InChI is InChI=1S/C10H13BrO4/c1-2-5-15-8(12)7(11)6-10(3-4-10)9(13)14/h6H,2-5H2,1H3,(H,13,14)/b7-6-.
What are the key properties of 1-[(Z)-2-bromo-3-oxo-3-propoxyprop-1-enyl]cyclopropane-1-carboxylic acid?
1-[(Z)-2-bromo-3-oxo-3-propoxyprop-1-enyl]cyclopropane-1-carboxylic acid has a molecular weight of 277.11 g/mol, XLogP of 2.08, 5 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(Z)-2-bromo-3-oxo-3-propoxyprop-1-enyl]cyclopropane-1-carboxylic acid is sourced from PubChem (CID 151001639), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).