5-[(4-bromo-2,3-dichloroanilino)methyl]oxolane-2-carboxylic acid

C12H12BrCl2NO3 — CID 114001953

IUPAC5-[(4-bromo-2,3-dichloroanilino)methyl]oxolane-2-carboxylic acid
SMILESO=C(O)C1CCC(CNc2ccc(Br)c(Cl)c2Cl)O1
InChIInChI=1S/C12H12BrCl2NO3/c13-7-2-3-8(11(15)10(7)14)16-5-6-1-4-9(19-6)12(17)18/h2-3,6,9,16H,1,4-5H2,(H,17,18)
InChIKeyPYFPPJAQFHFUPG-UHFFFAOYSA-N
MW369.04 g/mol
LogP3.80
Rot. Bonds4

About 5-[(4-bromo-2,3-dichloroanilino)methyl]oxolane-2-carboxylic acid

5-[(4-bromo-2,3-dichloroanilino)methyl]oxolane-2-carboxylic acid (PubChem CID 114001953) has the molecular formula C12H12BrCl2NO3 and a molecular weight of 369.04 g/mol. Its IUPAC name is 5-[(4-bromo-2,3-dichloroanilino)methyl]oxolane-2-carboxylic acid.

Molecular Properties

Compound Name5-[(4-bromo-2,3-dichloroanilino)methyl]oxolane-2-carboxylic acid
PubChem CID114001953
Molecular FormulaC12H12BrCl2NO3
Molecular Weight369.04 g/mol
Exact Mass366.94
IUPAC Name5-[(4-bromo-2,3-dichloroanilino)methyl]oxolane-2-carboxylic acid
SMILESO=C(O)C1CCC(CNc2ccc(Br)c(Cl)c2Cl)O1
InChIInChI=1S/C12H12BrCl2NO3/c13-7-2-3-8(11(15)10(7)14)16-5-6-1-4-9(19-6)12(17)18/h2-3,6,9,16H,1,4-5H2,(H,17,18)
InChIKeyPYFPPJAQFHFUPG-UHFFFAOYSA-N
XLogP3.80
TPSA58.56 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500369.04
LogP ≤ 53.80
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'halogenated_ring_2', 'substructure': 'N/A'}

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Related Compounds

5-[(5-bromo-2-carbamoylanilino)methyl]oxolane-2-carboxylic acid
CID 114901123
5-[[3-bromo-2-(methoxymethyl)anilino]methyl]oxolane-2-carboxylic acid
CID 103242770
5-[(2-ethylanilino)methyl]oxolane-2-carboxylic acid
CID 103235884
5-[[5-bromo-2-(trifluoromethyl)anilino]methyl]oxolane-2-carboxylic acid
CID 107285612
5-[[(2-bromo-5-fluorophenyl)carbamoylamino]methyl]oxolane-2-carboxylic acid
CID 107628968
2-(4-bromo-2,3-dichloroanilino)-N-(cyclopropylmethyl)acetamide
CID 113429963
5-[(4-bromo-2,3-dichloroanilino)methyl]pyrrolidin-2-one
CID 107788861
tert-butyl 4-[(4-bromo-2,3-dichloroanilino)methyl]piperidine-1-carboxylate
CID 114001569
5-[(3,4-dicyanoanilino)methyl]oxolane-2-carboxylic acid
CID 107791351
5-[(1,2,4-benzotriazin-3-ylamino)methyl]oxolane-2-carboxylic acid
CID 103203816
2-[(4-bromo-2,3-dichlorophenyl)carbamoyl-(cyclopropylmethyl)amino]acetic acid
CID 107792005
4-bromo-N-[(5-bromo-2,3-dihydro-1-benzofuran-2-yl)methyl]-2,3-dichloroaniline
CID 107789032

Frequently Asked Questions

What is the IUPAC name of 5-[(4-bromo-2,3-dichloroanilino)methyl]oxolane-2-carboxylic acid?
The IUPAC name of 5-[(4-bromo-2,3-dichloroanilino)methyl]oxolane-2-carboxylic acid (CID 114001953) is 5-[(4-bromo-2,3-dichloroanilino)methyl]oxolane-2-carboxylic acid.
What is the SMILES notation for 5-[(4-bromo-2,3-dichloroanilino)methyl]oxolane-2-carboxylic acid?
The canonical SMILES for 5-[(4-bromo-2,3-dichloroanilino)methyl]oxolane-2-carboxylic acid is O=C(O)C1CCC(CNc2ccc(Br)c(Cl)c2Cl)O1.
What is the InChIKey of 5-[(4-bromo-2,3-dichloroanilino)methyl]oxolane-2-carboxylic acid?
The InChIKey is PYFPPJAQFHFUPG-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H12BrCl2NO3/c13-7-2-3-8(11(15)10(7)14)16-5-6-1-4-9(19-6)12(17)18/h2-3,6,9,16H,1,4-5H2,(H,17,18).
What are the key properties of 5-[(4-bromo-2,3-dichloroanilino)methyl]oxolane-2-carboxylic acid?
5-[(4-bromo-2,3-dichloroanilino)methyl]oxolane-2-carboxylic acid has a molecular weight of 369.04 g/mol, XLogP of 3.80, 4 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[(4-bromo-2,3-dichloroanilino)methyl]oxolane-2-carboxylic acid is sourced from PubChem (CID 114001953), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).