carbonic acid;1-chloro-4-[(1R,2S)-1,2-dibromo-1-chloro-2-(2,2-dimethylcyclopropyl)ethyl]benzene

C14H16Br2Cl2O3 — CID 70574991

IUPACcarbonic acid;1-chloro-4-[(1R,2S)-1,2-dibromo-1-chloro-2-(2,2-dimethylcyclopropyl)ethyl]benzene
SMILESCC1(C)CC1[C@H](Br)[C@](Cl)(Br)c1ccc(Cl)cc1.O=C(O)O
InChIInChI=1S/C13H14Br2Cl2.CH2O3/c1-12(2)7-10(12)11(14)13(15,17)8-3-5-9(16)6-4-8;2-1(3)4/h3-6,10-11H,7H2,1-2H3;(H2,2,3,4)/t10?,11-,13-;/m0./s1
InChIKeyHHOJQEFGFOMUPU-GXWDLHBWSA-N
MW462.99 g/mol
LogP6.16
Rot. Bonds3

About carbonic acid;1-chloro-4-[(1R,2S)-1,2-dibromo-1-chloro-2-(2,2-dimethylcyclopropyl)ethyl]benzene

carbonic acid;1-chloro-4-[(1R,2S)-1,2-dibromo-1-chloro-2-(2,2-dimethylcyclopropyl)ethyl]benzene (PubChem CID 70574991) has the molecular formula C14H16Br2Cl2O3 and a molecular weight of 462.99 g/mol. Its IUPAC name is carbonic acid;1-chloro-4-[(1R,2S)-1,2-dibromo-1-chloro-2-(2,2-dimethylcyclopropyl)ethyl]benzene.

Molecular Properties

Compound Namecarbonic acid;1-chloro-4-[(1R,2S)-1,2-dibromo-1-chloro-2-(2,2-dimethylcyclopropyl)ethyl]benzene
PubChem CID70574991
Molecular FormulaC14H16Br2Cl2O3
Molecular Weight462.99 g/mol
Exact Mass459.88
IUPAC Namecarbonic acid;1-chloro-4-[(1R,2S)-1,2-dibromo-1-chloro-2-(2,2-dimethylcyclopropyl)ethyl]benzene
SMILESCC1(C)CC1[C@H](Br)[C@](Cl)(Br)c1ccc(Cl)cc1.O=C(O)O
InChIInChI=1S/C13H14Br2Cl2.CH2O3/c1-12(2)7-10(12)11(14)13(15,17)8-3-5-9(16)6-4-8;2-1(3)4/h3-6,10-11H,7H2,1-2H3;(H2,2,3,4)/t10?,11-,13-;/m0./s1
InChIKeyHHOJQEFGFOMUPU-GXWDLHBWSA-N
XLogP6.16
TPSA57.53 Ų
H-Bond Donors2
H-Bond Acceptors1
Rotatable Bonds3
Heavy Atoms21
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500462.99
LogP ≤ 56.16
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of carbonic acid;1-chloro-4-[(1R,2S)-1,2-dibromo-1-chloro-2-(2,2-dimethylcyclopropyl)ethyl]benzene?
The IUPAC name of carbonic acid;1-chloro-4-[(1R,2S)-1,2-dibromo-1-chloro-2-(2,2-dimethylcyclopropyl)ethyl]benzene (CID 70574991) is carbonic acid;1-chloro-4-[(1R,2S)-1,2-dibromo-1-chloro-2-(2,2-dimethylcyclopropyl)ethyl]benzene.
What is the SMILES notation for carbonic acid;1-chloro-4-[(1R,2S)-1,2-dibromo-1-chloro-2-(2,2-dimethylcyclopropyl)ethyl]benzene?
The canonical SMILES for carbonic acid;1-chloro-4-[(1R,2S)-1,2-dibromo-1-chloro-2-(2,2-dimethylcyclopropyl)ethyl]benzene is CC1(C)CC1[C@H](Br)[C@](Cl)(Br)c1ccc(Cl)cc1.O=C(O)O.
What is the InChIKey of carbonic acid;1-chloro-4-[(1R,2S)-1,2-dibromo-1-chloro-2-(2,2-dimethylcyclopropyl)ethyl]benzene?
The InChIKey is HHOJQEFGFOMUPU-GXWDLHBWSA-N. The full InChI is InChI=1S/C13H14Br2Cl2.CH2O3/c1-12(2)7-10(12)11(14)13(15,17)8-3-5-9(16)6-4-8;2-1(3)4/h3-6,10-11H,7H2,1-2H3;(H2,2,3,4)/t10?,11-,13-;/m0./s1.
What are the key properties of carbonic acid;1-chloro-4-[(1R,2S)-1,2-dibromo-1-chloro-2-(2,2-dimethylcyclopropyl)ethyl]benzene?
carbonic acid;1-chloro-4-[(1R,2S)-1,2-dibromo-1-chloro-2-(2,2-dimethylcyclopropyl)ethyl]benzene has a molecular weight of 462.99 g/mol, XLogP of 6.16, 3 rotatable bonds, 2 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for carbonic acid;1-chloro-4-[(1R,2S)-1,2-dibromo-1-chloro-2-(2,2-dimethylcyclopropyl)ethyl]benzene is sourced from PubChem (CID 70574991), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).