2-[2-[bis(prop-2-enyl)amino]-2-oxoethoxy]-5-bromobenzoic acid

C15H16BrNO4 — CID 103601808

IUPAC2-[2-[bis(prop-2-enyl)amino]-2-oxoethoxy]-5-bromobenzoic acid
SMILESC=CCN(CC=C)C(=O)COc1ccc(Br)cc1C(=O)O
InChIInChI=1S/C15H16BrNO4/c1-3-7-17(8-4-2)14(18)10-21-13-6-5-11(16)9-12(13)15(19)20/h3-6,9H,1-2,7-8,10H2,(H,19,20)
InChIKeyRZKNPBVJHICTKG-UHFFFAOYSA-N
MW354.20 g/mol
LogP2.73
Rot. Bonds8

About 2-[2-[bis(prop-2-enyl)amino]-2-oxoethoxy]-5-bromobenzoic acid

2-[2-[bis(prop-2-enyl)amino]-2-oxoethoxy]-5-bromobenzoic acid (PubChem CID 103601808) has the molecular formula C15H16BrNO4 and a molecular weight of 354.20 g/mol. Its IUPAC name is 2-[2-[bis(prop-2-enyl)amino]-2-oxoethoxy]-5-bromobenzoic acid.

Molecular Properties

Compound Name2-[2-[bis(prop-2-enyl)amino]-2-oxoethoxy]-5-bromobenzoic acid
PubChem CID103601808
Molecular FormulaC15H16BrNO4
Molecular Weight354.20 g/mol
Exact Mass353.03
IUPAC Name2-[2-[bis(prop-2-enyl)amino]-2-oxoethoxy]-5-bromobenzoic acid
SMILESC=CCN(CC=C)C(=O)COc1ccc(Br)cc1C(=O)O
InChIInChI=1S/C15H16BrNO4/c1-3-7-17(8-4-2)14(18)10-21-13-6-5-11(16)9-12(13)15(19)20/h3-6,9H,1-2,7-8,10H2,(H,19,20)
InChIKeyRZKNPBVJHICTKG-UHFFFAOYSA-N
XLogP2.73
TPSA66.84 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds8
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500354.20
LogP ≤ 52.73
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

2-[2-[bis(prop-2-enyl)amino]-2-oxoethoxy]-5-iodobenzoic acid
CID 78909445
5-bromo-2-(2-methylprop-2-enoxy)benzoic acid
CID 103604045
5-bromo-2-[2-[di(propan-2-yl)amino]-2-oxoethoxy]benzoic acid
CID 103601812
2-(2-bromo-4-fluorophenoxy)-N,N-bis(prop-2-enyl)acetamide
CID 78765407
2-[2-[bis(prop-2-enyl)amino]-2-oxoethoxy]-5-chlorobenzamide
CID 7893883
2-(1-bromonaphthalen-2-yl)oxy-N,N-bis(prop-2-enyl)acetamide
CID 112774907
5-bromo-2-[(Z)-2,3-dichloroprop-2-enoxy]benzoic acid
CID 107729528
5-bromo-2-(2-ethoxyethoxy)benzoic acid
CID 43387801
5-bromo-2-(2,2-difluoroethoxy)benzoic acid
CID 60922935
5-bromo-2-[3-(dimethylamino)-3-oxopropoxy]benzoic acid
CID 54879103
2-[2-(2-acetylhydrazinyl)-2-oxoethoxy]-5-bromobenzoic acid
CID 103604048
5-bromo-2-[2-(2,4-dibromophenoxy)acetyl]oxybenzoic acid
CID 54854409

Frequently Asked Questions

What is the IUPAC name of 2-[2-[bis(prop-2-enyl)amino]-2-oxoethoxy]-5-bromobenzoic acid?
The IUPAC name of 2-[2-[bis(prop-2-enyl)amino]-2-oxoethoxy]-5-bromobenzoic acid (CID 103601808) is 2-[2-[bis(prop-2-enyl)amino]-2-oxoethoxy]-5-bromobenzoic acid.
What is the SMILES notation for 2-[2-[bis(prop-2-enyl)amino]-2-oxoethoxy]-5-bromobenzoic acid?
The canonical SMILES for 2-[2-[bis(prop-2-enyl)amino]-2-oxoethoxy]-5-bromobenzoic acid is C=CCN(CC=C)C(=O)COc1ccc(Br)cc1C(=O)O.
What is the InChIKey of 2-[2-[bis(prop-2-enyl)amino]-2-oxoethoxy]-5-bromobenzoic acid?
The InChIKey is RZKNPBVJHICTKG-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H16BrNO4/c1-3-7-17(8-4-2)14(18)10-21-13-6-5-11(16)9-12(13)15(19)20/h3-6,9H,1-2,7-8,10H2,(H,19,20).
What are the key properties of 2-[2-[bis(prop-2-enyl)amino]-2-oxoethoxy]-5-bromobenzoic acid?
2-[2-[bis(prop-2-enyl)amino]-2-oxoethoxy]-5-bromobenzoic acid has a molecular weight of 354.20 g/mol, XLogP of 2.73, 8 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[2-[bis(prop-2-enyl)amino]-2-oxoethoxy]-5-bromobenzoic acid is sourced from PubChem (CID 103601808), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).