(1S)-2-[3-chloro-4-(cyclopropanecarbonyl)benzoyl]cyclopropane-1-carboxylic acid

C15H13ClO4 — CID 126593177

IUPAC(1S)-2-[3-chloro-4-(cyclopropanecarbonyl)benzoyl]cyclopropane-1-carboxylic acid
SMILESO=C(c1ccc(C(=O)C2C[C@@H]2C(=O)O)cc1Cl)C1CC1
InChIInChI=1S/C15H13ClO4/c16-12-5-8(14(18)10-6-11(10)15(19)20)3-4-9(12)13(17)7-1-2-7/h3-5,7,10-11H,1-2,6H2,(H,19,20)/t10?,11-/m0/s1
InChIKeyZRINMIFXHZTLCW-DTIOYNMSSA-N
MW292.72 g/mol
LogP2.84
Rot. Bonds5

About (1S)-2-[3-chloro-4-(cyclopropanecarbonyl)benzoyl]cyclopropane-1-carboxylic acid

(1S)-2-[3-chloro-4-(cyclopropanecarbonyl)benzoyl]cyclopropane-1-carboxylic acid (PubChem CID 126593177) has the molecular formula C15H13ClO4 and a molecular weight of 292.72 g/mol. Its IUPAC name is (1S)-2-[3-chloro-4-(cyclopropanecarbonyl)benzoyl]cyclopropane-1-carboxylic acid.

Molecular Properties

Compound Name(1S)-2-[3-chloro-4-(cyclopropanecarbonyl)benzoyl]cyclopropane-1-carboxylic acid
PubChem CID126593177
Molecular FormulaC15H13ClO4
Molecular Weight292.72 g/mol
Exact Mass292.05
IUPAC Name(1S)-2-[3-chloro-4-(cyclopropanecarbonyl)benzoyl]cyclopropane-1-carboxylic acid
SMILESO=C(c1ccc(C(=O)C2C[C@@H]2C(=O)O)cc1Cl)C1CC1
InChIInChI=1S/C15H13ClO4/c16-12-5-8(14(18)10-6-11(10)15(19)20)3-4-9(12)13(17)7-1-2-7/h3-5,7,10-11H,1-2,6H2,(H,19,20)/t10?,11-/m0/s1
InChIKeyZRINMIFXHZTLCW-DTIOYNMSSA-N
XLogP2.84
TPSA71.44 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500292.72
LogP ≤ 52.84
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

trans-(1S,2S)-2-(3-chloro-4-cyclopropylsulfanylbenzoyl)cyclopropane-1-carboxylic acid
CID 71767948
2-[3-chloro-4-(trifluoromethoxy)benzoyl]cyclopropane-1-carboxylic acid
CID 123398420
cyclopropyl-(3,4-dichlorophenyl)methanone
CID 19806646
cyclobutyl-(2,4-dichlorophenyl)methanone
CID 24724148
trans-(1S,2S)-2-benzoylcyclopropane-1-carboxylic acid
CID 899673
2-(5-chlorothiophene-3-carbonyl)cyclopropane-1-carboxylic acid
CID 10059758
2-(8-chloroquinazoline-6-carbonyl)cyclopropane-1-carboxylic acid
CID 123486275
(2S)-2-(2,3-dihydro-1,4-benzodioxine-6-carbonyl)cyclopropane-1-carboxylic acid
CID 144816963
cyclobutyl-(3,4-dichlorophenyl)methanone
CID 24724150
2-(2,4-dimethylbenzoyl)cyclopropane-1-carboxylic acid
CID 116918498
2-(4-methoxy-3-propan-2-ylbenzoyl)cyclopropane-1-carboxylic acid
CID 116918505
cyclohexyl-(3,4-dichlorophenyl)methanone
CID 11601310

Frequently Asked Questions

What is the IUPAC name of (1S)-2-[3-chloro-4-(cyclopropanecarbonyl)benzoyl]cyclopropane-1-carboxylic acid?
The IUPAC name of (1S)-2-[3-chloro-4-(cyclopropanecarbonyl)benzoyl]cyclopropane-1-carboxylic acid (CID 126593177) is (1S)-2-[3-chloro-4-(cyclopropanecarbonyl)benzoyl]cyclopropane-1-carboxylic acid.
What is the SMILES notation for (1S)-2-[3-chloro-4-(cyclopropanecarbonyl)benzoyl]cyclopropane-1-carboxylic acid?
The canonical SMILES for (1S)-2-[3-chloro-4-(cyclopropanecarbonyl)benzoyl]cyclopropane-1-carboxylic acid is O=C(c1ccc(C(=O)C2C[C@@H]2C(=O)O)cc1Cl)C1CC1.
What is the InChIKey of (1S)-2-[3-chloro-4-(cyclopropanecarbonyl)benzoyl]cyclopropane-1-carboxylic acid?
The InChIKey is ZRINMIFXHZTLCW-DTIOYNMSSA-N. The full InChI is InChI=1S/C15H13ClO4/c16-12-5-8(14(18)10-6-11(10)15(19)20)3-4-9(12)13(17)7-1-2-7/h3-5,7,10-11H,1-2,6H2,(H,19,20)/t10?,11-/m0/s1.
What are the key properties of (1S)-2-[3-chloro-4-(cyclopropanecarbonyl)benzoyl]cyclopropane-1-carboxylic acid?
(1S)-2-[3-chloro-4-(cyclopropanecarbonyl)benzoyl]cyclopropane-1-carboxylic acid has a molecular weight of 292.72 g/mol, XLogP of 2.84, 5 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (1S)-2-[3-chloro-4-(cyclopropanecarbonyl)benzoyl]cyclopropane-1-carboxylic acid is sourced from PubChem (CID 126593177), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).