3-[(4-aminooxane-4-carbonyl)amino]-4-bromobenzoic acid

C13H15BrN2O4 — CID 107813404

IUPAC3-[(4-aminooxane-4-carbonyl)amino]-4-bromobenzoic acid
SMILESNC1(C(=O)Nc2cc(C(=O)O)ccc2Br)CCOCC1
InChIInChI=1S/C13H15BrN2O4/c14-9-2-1-8(11(17)18)7-10(9)16-12(19)13(15)3-5-20-6-4-13/h1-2,7H,3-6,15H2,(H,16,19)(H,17,18)
InChIKeyPQGZDVHEAOTRIE-UHFFFAOYSA-N
MW343.18 g/mol
LogP1.59
Rot. Bonds3

About 3-[(4-aminooxane-4-carbonyl)amino]-4-bromobenzoic acid

3-[(4-aminooxane-4-carbonyl)amino]-4-bromobenzoic acid (PubChem CID 107813404) has the molecular formula C13H15BrN2O4 and a molecular weight of 343.18 g/mol. Its IUPAC name is 3-[(4-aminooxane-4-carbonyl)amino]-4-bromobenzoic acid.

Molecular Properties

Compound Name3-[(4-aminooxane-4-carbonyl)amino]-4-bromobenzoic acid
PubChem CID107813404
Molecular FormulaC13H15BrN2O4
Molecular Weight343.18 g/mol
Exact Mass342.02
IUPAC Name3-[(4-aminooxane-4-carbonyl)amino]-4-bromobenzoic acid
SMILESNC1(C(=O)Nc2cc(C(=O)O)ccc2Br)CCOCC1
InChIInChI=1S/C13H15BrN2O4/c14-9-2-1-8(11(17)18)7-10(9)16-12(19)13(15)3-5-20-6-4-13/h1-2,7H,3-6,15H2,(H,16,19)(H,17,18)
InChIKeyPQGZDVHEAOTRIE-UHFFFAOYSA-N
XLogP1.59
TPSA101.65 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500343.18
LogP ≤ 51.59
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

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Related Compounds

3-[(1-aminocyclobutanecarbonyl)amino]-4-bromobenzoic acid
CID 107813502
4-amino-N-(2,4-dibromophenyl)oxane-4-carboxamide
CID 113280618
3-[[1-(aminomethyl)cyclopropanecarbonyl]amino]-4-bromobenzoic acid
CID 107813532
1-amino-N-(2,5-dibromophenyl)cyclopropane-1-carboxamide
CID 65465089
4-amino-N-(5-carbamoyl-2-chlorophenyl)oxane-4-carboxamide
CID 115293838
4-amino-N-(4-bromo-3-fluorophenyl)oxane-4-carboxamide
CID 113280837
2-[(4-aminooxane-4-carbonyl)amino]-4-chlorobenzoic acid
CID 115294490
4-bromo-3-[[4-[(2-bromo-5-carboxyphenyl)carbamoyl]benzoyl]amino]benzoic acid
CID 102504163
1-amino-N-(2-bromo-5-methylphenyl)cyclopentane-1-carboxamide
CID 82757304
4-amino-N-(2-sulfamoylphenyl)oxane-4-carboxamide
CID 115294474
4-[2-[(4-aminooxane-4-carbonyl)amino]ethyl]benzoic acid
CID 115294524
3-[(4-aminooxane-4-carbonyl)amino]-2-methylbenzoic acid
CID 115293785

Frequently Asked Questions

What is the IUPAC name of 3-[(4-aminooxane-4-carbonyl)amino]-4-bromobenzoic acid?
The IUPAC name of 3-[(4-aminooxane-4-carbonyl)amino]-4-bromobenzoic acid (CID 107813404) is 3-[(4-aminooxane-4-carbonyl)amino]-4-bromobenzoic acid.
What is the SMILES notation for 3-[(4-aminooxane-4-carbonyl)amino]-4-bromobenzoic acid?
The canonical SMILES for 3-[(4-aminooxane-4-carbonyl)amino]-4-bromobenzoic acid is NC1(C(=O)Nc2cc(C(=O)O)ccc2Br)CCOCC1.
What is the InChIKey of 3-[(4-aminooxane-4-carbonyl)amino]-4-bromobenzoic acid?
The InChIKey is PQGZDVHEAOTRIE-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H15BrN2O4/c14-9-2-1-8(11(17)18)7-10(9)16-12(19)13(15)3-5-20-6-4-13/h1-2,7H,3-6,15H2,(H,16,19)(H,17,18).
What are the key properties of 3-[(4-aminooxane-4-carbonyl)amino]-4-bromobenzoic acid?
3-[(4-aminooxane-4-carbonyl)amino]-4-bromobenzoic acid has a molecular weight of 343.18 g/mol, XLogP of 1.59, 3 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[(4-aminooxane-4-carbonyl)amino]-4-bromobenzoic acid is sourced from PubChem (CID 107813404), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).