(4-chloro-3-methylphenyl) (1S)-2,2-dibromo-1-methylcyclopropane-1-carboxylate

C12H11Br2ClO2 — CID 7342149

IUPAC(4-chloro-3-methylphenyl) (1S)-2,2-dibromo-1-methylcyclopropane-1-carboxylate
SMILESCc1cc(OC(=O)[C@]2(C)CC2(Br)Br)ccc1Cl
InChIInChI=1S/C12H11Br2ClO2/c1-7-5-8(3-4-9(7)15)17-10(16)11(2)6-12(11,13)14/h3-5H,6H2,1-2H3/t11-/m0/s1
InChIKeyCEHDQTMVBOFKQK-NSHDSACASA-N
MW382.48 g/mol
LogP4.45
Rot. Bonds2

About (4-chloro-3-methylphenyl) (1S)-2,2-dibromo-1-methylcyclopropane-1-carboxylate

(4-chloro-3-methylphenyl) (1S)-2,2-dibromo-1-methylcyclopropane-1-carboxylate (PubChem CID 7342149) has the molecular formula C12H11Br2ClO2 and a molecular weight of 382.48 g/mol. Its IUPAC name is (4-chloro-3-methylphenyl) (1S)-2,2-dibromo-1-methylcyclopropane-1-carboxylate.

Molecular Properties

Compound Name(4-chloro-3-methylphenyl) (1S)-2,2-dibromo-1-methylcyclopropane-1-carboxylate
PubChem CID7342149
Molecular FormulaC12H11Br2ClO2
Molecular Weight382.48 g/mol
Exact Mass379.88
IUPAC Name(4-chloro-3-methylphenyl) (1S)-2,2-dibromo-1-methylcyclopropane-1-carboxylate
SMILESCc1cc(OC(=O)[C@]2(C)CC2(Br)Br)ccc1Cl
InChIInChI=1S/C12H11Br2ClO2/c1-7-5-8(3-4-9(7)15)17-10(16)11(2)6-12(11,13)14/h3-5H,6H2,1-2H3/t11-/m0/s1
InChIKeyCEHDQTMVBOFKQK-NSHDSACASA-N
XLogP4.45
TPSA26.30 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500382.48
LogP ≤ 54.45
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of (4-chloro-3-methylphenyl) (1S)-2,2-dibromo-1-methylcyclopropane-1-carboxylate?
The IUPAC name of (4-chloro-3-methylphenyl) (1S)-2,2-dibromo-1-methylcyclopropane-1-carboxylate (CID 7342149) is (4-chloro-3-methylphenyl) (1S)-2,2-dibromo-1-methylcyclopropane-1-carboxylate.
What is the SMILES notation for (4-chloro-3-methylphenyl) (1S)-2,2-dibromo-1-methylcyclopropane-1-carboxylate?
The canonical SMILES for (4-chloro-3-methylphenyl) (1S)-2,2-dibromo-1-methylcyclopropane-1-carboxylate is Cc1cc(OC(=O)[C@]2(C)CC2(Br)Br)ccc1Cl.
What is the InChIKey of (4-chloro-3-methylphenyl) (1S)-2,2-dibromo-1-methylcyclopropane-1-carboxylate?
The InChIKey is CEHDQTMVBOFKQK-NSHDSACASA-N. The full InChI is InChI=1S/C12H11Br2ClO2/c1-7-5-8(3-4-9(7)15)17-10(16)11(2)6-12(11,13)14/h3-5H,6H2,1-2H3/t11-/m0/s1.
What are the key properties of (4-chloro-3-methylphenyl) (1S)-2,2-dibromo-1-methylcyclopropane-1-carboxylate?
(4-chloro-3-methylphenyl) (1S)-2,2-dibromo-1-methylcyclopropane-1-carboxylate has a molecular weight of 382.48 g/mol, XLogP of 4.45, 2 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (4-chloro-3-methylphenyl) (1S)-2,2-dibromo-1-methylcyclopropane-1-carboxylate is sourced from PubChem (CID 7342149), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).