7-bromo-2-[4-(dimethylamino)cyclohexyl]-2,4-dimethyl-1,3-benzodioxole-5-carboxylic acid

C18H24BrNO4 — CID 126481991

IUPAC7-bromo-2-[4-(dimethylamino)cyclohexyl]-2,4-dimethyl-1,3-benzodioxole-5-carboxylic acid
SMILESCc1c(C(=O)O)cc(Br)c2c1OC(C)(C1CCC(N(C)C)CC1)O2
InChIInChI=1S/C18H24BrNO4/c1-10-13(17(21)22)9-14(19)16-15(10)23-18(2,24-16)11-5-7-12(8-6-11)20(3)4/h9,11-12H,5-8H2,1-4H3,(H,21,22)
InChIKeyLHBFLVIVUWIXME-UHFFFAOYSA-N
MW398.30 g/mol
LogP4.06
Rot. Bonds3

About 7-bromo-2-[4-(dimethylamino)cyclohexyl]-2,4-dimethyl-1,3-benzodioxole-5-carboxylic acid

7-bromo-2-[4-(dimethylamino)cyclohexyl]-2,4-dimethyl-1,3-benzodioxole-5-carboxylic acid (PubChem CID 126481991) has the molecular formula C18H24BrNO4 and a molecular weight of 398.30 g/mol. Its IUPAC name is 7-bromo-2-[4-(dimethylamino)cyclohexyl]-2,4-dimethyl-1,3-benzodioxole-5-carboxylic acid.

Molecular Properties

Compound Name7-bromo-2-[4-(dimethylamino)cyclohexyl]-2,4-dimethyl-1,3-benzodioxole-5-carboxylic acid
PubChem CID126481991
Molecular FormulaC18H24BrNO4
Molecular Weight398.30 g/mol
Exact Mass397.09
IUPAC Name7-bromo-2-[4-(dimethylamino)cyclohexyl]-2,4-dimethyl-1,3-benzodioxole-5-carboxylic acid
SMILESCc1c(C(=O)O)cc(Br)c2c1OC(C)(C1CCC(N(C)C)CC1)O2
InChIInChI=1S/C18H24BrNO4/c1-10-13(17(21)22)9-14(19)16-15(10)23-18(2,24-16)11-5-7-12(8-6-11)20(3)4/h9,11-12H,5-8H2,1-4H3,(H,21,22)
InChIKeyLHBFLVIVUWIXME-UHFFFAOYSA-N
XLogP4.06
TPSA59.00 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500398.30
LogP ≤ 54.06
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 7-bromo-2-[4-(dimethylamino)cyclohexyl]-2,4-dimethyl-1,3-benzodioxole-5-carboxylic acid?
The IUPAC name of 7-bromo-2-[4-(dimethylamino)cyclohexyl]-2,4-dimethyl-1,3-benzodioxole-5-carboxylic acid (CID 126481991) is 7-bromo-2-[4-(dimethylamino)cyclohexyl]-2,4-dimethyl-1,3-benzodioxole-5-carboxylic acid.
What is the SMILES notation for 7-bromo-2-[4-(dimethylamino)cyclohexyl]-2,4-dimethyl-1,3-benzodioxole-5-carboxylic acid?
The canonical SMILES for 7-bromo-2-[4-(dimethylamino)cyclohexyl]-2,4-dimethyl-1,3-benzodioxole-5-carboxylic acid is Cc1c(C(=O)O)cc(Br)c2c1OC(C)(C1CCC(N(C)C)CC1)O2.
What is the InChIKey of 7-bromo-2-[4-(dimethylamino)cyclohexyl]-2,4-dimethyl-1,3-benzodioxole-5-carboxylic acid?
The InChIKey is LHBFLVIVUWIXME-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H24BrNO4/c1-10-13(17(21)22)9-14(19)16-15(10)23-18(2,24-16)11-5-7-12(8-6-11)20(3)4/h9,11-12H,5-8H2,1-4H3,(H,21,22).
What are the key properties of 7-bromo-2-[4-(dimethylamino)cyclohexyl]-2,4-dimethyl-1,3-benzodioxole-5-carboxylic acid?
7-bromo-2-[4-(dimethylamino)cyclohexyl]-2,4-dimethyl-1,3-benzodioxole-5-carboxylic acid has a molecular weight of 398.30 g/mol, XLogP of 4.06, 3 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 7-bromo-2-[4-(dimethylamino)cyclohexyl]-2,4-dimethyl-1,3-benzodioxole-5-carboxylic acid is sourced from PubChem (CID 126481991), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).