1-[(2,4-dibromo-5-methoxyphenyl)carbamoyl]cyclobutane-1-carboxylic acid

C13H13Br2NO4 — CID 103416460

IUPAC1-[(2,4-dibromo-5-methoxyphenyl)carbamoyl]cyclobutane-1-carboxylic acid
SMILESCOc1cc(NC(=O)C2(C(=O)O)CCC2)c(Br)cc1Br
InChIInChI=1S/C13H13Br2NO4/c1-20-10-6-9(7(14)5-8(10)15)16-11(17)13(12(18)19)3-2-4-13/h5-6H,2-4H2,1H3,(H,16,17)(H,18,19)
InChIKeyBTTWRRGDNZGNFN-UHFFFAOYSA-N
MW407.06 g/mol
LogP3.41
Rot. Bonds4

About 1-[(2,4-dibromo-5-methoxyphenyl)carbamoyl]cyclobutane-1-carboxylic acid

1-[(2,4-dibromo-5-methoxyphenyl)carbamoyl]cyclobutane-1-carboxylic acid (PubChem CID 103416460) has the molecular formula C13H13Br2NO4 and a molecular weight of 407.06 g/mol. Its IUPAC name is 1-[(2,4-dibromo-5-methoxyphenyl)carbamoyl]cyclobutane-1-carboxylic acid.

Molecular Properties

Compound Name1-[(2,4-dibromo-5-methoxyphenyl)carbamoyl]cyclobutane-1-carboxylic acid
PubChem CID103416460
Molecular FormulaC13H13Br2NO4
Molecular Weight407.06 g/mol
Exact Mass404.92
IUPAC Name1-[(2,4-dibromo-5-methoxyphenyl)carbamoyl]cyclobutane-1-carboxylic acid
SMILESCOc1cc(NC(=O)C2(C(=O)O)CCC2)c(Br)cc1Br
InChIInChI=1S/C13H13Br2NO4/c1-20-10-6-9(7(14)5-8(10)15)16-11(17)13(12(18)19)3-2-4-13/h5-6H,2-4H2,1H3,(H,16,17)(H,18,19)
InChIKeyBTTWRRGDNZGNFN-UHFFFAOYSA-N
XLogP3.41
TPSA75.63 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500407.06
LogP ≤ 53.41
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'beta-keto/anhydride', 'substructure': 'N/A'}

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Related Compounds

1-[(2,4-dibromo-5-methoxyphenyl)carbamoylamino]cyclobutane-1-carboxylic acid
CID 103416292
1-(aminomethyl)-N-(2,4-dibromo-5-methoxyphenyl)cyclohexane-1-carboxamide
CID 103413985
1-[(4-bromo-3-methoxyphenyl)carbamoyl]cyclopropane-1-carboxylic acid
CID 82860618
1-[(5-bromo-2-methoxyphenyl)carbamoyl]cyclopropane-1-carboxylic acid
CID 62096794
2-amino-N-(2,4-dibromo-5-methoxyphenyl)acetamide
CID 103413499
1-[(4-methoxy-2,3-dimethylphenyl)carbamoyl]cyclopropane-1-carboxylic acid
CID 115181819
1-[(3,4-dimethoxyphenyl)carbamoyl]cyclopropane-1-carboxylic acid
CID 55034788
2-[(2,4-dibromo-5-methoxyphenyl)carbamoylamino]propanoic acid
CID 103416279
1-[(3-methoxyphenyl)carbamoyl]cyclobutane-1-carboxylic acid
CID 55034694
3-(2,4-dibromo-5-methoxyphenyl)-1,1-diethylurea
CID 103412392
1-[(2-bromo-4-fluorophenyl)carbamoyl]cyclopropane-1-carboxylic acid
CID 62095716
1-[(2-methoxy-4-nitrophenyl)carbamoyl]cyclopropane-1-carboxylic acid
CID 62881395

Frequently Asked Questions

What is the IUPAC name of 1-[(2,4-dibromo-5-methoxyphenyl)carbamoyl]cyclobutane-1-carboxylic acid?
The IUPAC name of 1-[(2,4-dibromo-5-methoxyphenyl)carbamoyl]cyclobutane-1-carboxylic acid (CID 103416460) is 1-[(2,4-dibromo-5-methoxyphenyl)carbamoyl]cyclobutane-1-carboxylic acid.
What is the SMILES notation for 1-[(2,4-dibromo-5-methoxyphenyl)carbamoyl]cyclobutane-1-carboxylic acid?
The canonical SMILES for 1-[(2,4-dibromo-5-methoxyphenyl)carbamoyl]cyclobutane-1-carboxylic acid is COc1cc(NC(=O)C2(C(=O)O)CCC2)c(Br)cc1Br.
What is the InChIKey of 1-[(2,4-dibromo-5-methoxyphenyl)carbamoyl]cyclobutane-1-carboxylic acid?
The InChIKey is BTTWRRGDNZGNFN-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H13Br2NO4/c1-20-10-6-9(7(14)5-8(10)15)16-11(17)13(12(18)19)3-2-4-13/h5-6H,2-4H2,1H3,(H,16,17)(H,18,19).
What are the key properties of 1-[(2,4-dibromo-5-methoxyphenyl)carbamoyl]cyclobutane-1-carboxylic acid?
1-[(2,4-dibromo-5-methoxyphenyl)carbamoyl]cyclobutane-1-carboxylic acid has a molecular weight of 407.06 g/mol, XLogP of 3.41, 4 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(2,4-dibromo-5-methoxyphenyl)carbamoyl]cyclobutane-1-carboxylic acid is sourced from PubChem (CID 103416460), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).