5-bromo-2-[[(E)-3-carboxylatoprop-2-enoyl]amino]benzoate

C11H6BrNO5-2 — CID 6058220

IUPAC5-bromo-2-[[(E)-3-carboxylatoprop-2-enoyl]amino]benzoate
SMILESO=C([O-])/C=C/C(=O)Nc1ccc(Br)cc1C(=O)[O-]
InChIInChI=1S/C11H8BrNO5/c12-6-1-2-8(7(5-6)11(17)18)13-9(14)3-4-10(15)16/h1-5H,(H,13,14)(H,15,16)(H,17,18)/p-2/b4-3+
InChIKeyXGVXCXUKCKBJAA-ONEGZZNKSA-L
MW312.08 g/mol
LogP-0.94
Rot. Bonds4

About 5-bromo-2-[[(E)-3-carboxylatoprop-2-enoyl]amino]benzoate

5-bromo-2-[[(E)-3-carboxylatoprop-2-enoyl]amino]benzoate (PubChem CID 6058220) has the molecular formula C11H6BrNO5-2 and a molecular weight of 312.08 g/mol. Its IUPAC name is 5-bromo-2-[[(E)-3-carboxylatoprop-2-enoyl]amino]benzoate.

Molecular Properties

Compound Name5-bromo-2-[[(E)-3-carboxylatoprop-2-enoyl]amino]benzoate
PubChem CID6058220
Molecular FormulaC11H6BrNO5-2
Molecular Weight312.08 g/mol
Exact Mass310.94
IUPAC Name5-bromo-2-[[(E)-3-carboxylatoprop-2-enoyl]amino]benzoate
SMILESO=C([O-])/C=C/C(=O)Nc1ccc(Br)cc1C(=O)[O-]
InChIInChI=1S/C11H8BrNO5/c12-6-1-2-8(7(5-6)11(17)18)13-9(14)3-4-10(15)16/h1-5H,(H,13,14)(H,15,16)(H,17,18)/p-2/b4-3+
InChIKeyXGVXCXUKCKBJAA-ONEGZZNKSA-L
XLogP-0.94
TPSA109.36 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500312.08
LogP ≤ 5-0.94
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

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Related Compounds

5-bromo-2-(3-carboxylatopropanoylamino)benzoate
CID 7039982
5-bromo-2-(3-phenylprop-2-enoylamino)benzoic acid
CID 72738376
5-bromo-2-(prop-2-enoylamino)benzoic acid
CID 62072766
5-bromo-2-(furan-2-carbonylamino)benzoate
CID 7046155
5-bromo-2-[(4-methoxy-4-oxobutanoyl)amino]benzoate
CID 7353711
5-bromo-2-(naphthalene-2-carbonylamino)benzoate
CID 9321752
4-[4-(4-bromophenoxy)anilino]-4-oxobut-2-enoate
CID 7039727
4-[[5-(3-carboxylatoprop-2-enoylamino)naphthalen-1-yl]amino]-4-oxobut-2-enoate
CID 4092400
5-bromo-2-[(6-bromo-2-oxochromene-3-carbonyl)amino]benzoate
CID 6989800
5-bromo-2-[[(E)-pent-2-en-4-ynoyl]amino]benzoic acid;ethane;3-methoxyprop-1-ene
CID 142865861
5-bromo-2-[[(E)-3-(4-methoxy-2,6-dimethylphenyl)prop-2-enoyl]amino]benzoic acid
CID 84552067
(E)-4-(4-bromo-2-cyanoanilino)-4-oxobut-2-enoic acid
CID 82702737

Frequently Asked Questions

What is the IUPAC name of 5-bromo-2-[[(E)-3-carboxylatoprop-2-enoyl]amino]benzoate?
The IUPAC name of 5-bromo-2-[[(E)-3-carboxylatoprop-2-enoyl]amino]benzoate (CID 6058220) is 5-bromo-2-[[(E)-3-carboxylatoprop-2-enoyl]amino]benzoate.
What is the SMILES notation for 5-bromo-2-[[(E)-3-carboxylatoprop-2-enoyl]amino]benzoate?
The canonical SMILES for 5-bromo-2-[[(E)-3-carboxylatoprop-2-enoyl]amino]benzoate is O=C([O-])/C=C/C(=O)Nc1ccc(Br)cc1C(=O)[O-].
What is the InChIKey of 5-bromo-2-[[(E)-3-carboxylatoprop-2-enoyl]amino]benzoate?
The InChIKey is XGVXCXUKCKBJAA-ONEGZZNKSA-L. The full InChI is InChI=1S/C11H8BrNO5/c12-6-1-2-8(7(5-6)11(17)18)13-9(14)3-4-10(15)16/h1-5H,(H,13,14)(H,15,16)(H,17,18)/p-2/b4-3+.
What are the key properties of 5-bromo-2-[[(E)-3-carboxylatoprop-2-enoyl]amino]benzoate?
5-bromo-2-[[(E)-3-carboxylatoprop-2-enoyl]amino]benzoate has a molecular weight of 312.08 g/mol, XLogP of -0.94, 4 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 5-bromo-2-[[(E)-3-carboxylatoprop-2-enoyl]amino]benzoate is sourced from PubChem (CID 6058220), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).