2-(2-bromoprop-2-enylcarbamoylamino)-3,5-dimethylbenzoic acid

C13H15BrN2O3 — CID 113465144

IUPAC2-(2-bromoprop-2-enylcarbamoylamino)-3,5-dimethylbenzoic acid
SMILESC=C(Br)CNC(=O)Nc1c(C)cc(C)cc1C(=O)O
InChIInChI=1S/C13H15BrN2O3/c1-7-4-8(2)11(10(5-7)12(17)18)16-13(19)15-6-9(3)14/h4-5H,3,6H2,1-2H3,(H,17,18)(H2,15,16,19)
InChIKeyYHZDDTAPNDPDDI-UHFFFAOYSA-N
MW327.18 g/mol
LogP3.03
Rot. Bonds4

About 2-(2-bromoprop-2-enylcarbamoylamino)-3,5-dimethylbenzoic acid

2-(2-bromoprop-2-enylcarbamoylamino)-3,5-dimethylbenzoic acid (PubChem CID 113465144) has the molecular formula C13H15BrN2O3 and a molecular weight of 327.18 g/mol. Its IUPAC name is 2-(2-bromoprop-2-enylcarbamoylamino)-3,5-dimethylbenzoic acid.

Molecular Properties

Compound Name2-(2-bromoprop-2-enylcarbamoylamino)-3,5-dimethylbenzoic acid
PubChem CID113465144
Molecular FormulaC13H15BrN2O3
Molecular Weight327.18 g/mol
Exact Mass326.03
IUPAC Name2-(2-bromoprop-2-enylcarbamoylamino)-3,5-dimethylbenzoic acid
SMILESC=C(Br)CNC(=O)Nc1c(C)cc(C)cc1C(=O)O
InChIInChI=1S/C13H15BrN2O3/c1-7-4-8(2)11(10(5-7)12(17)18)16-13(19)15-6-9(3)14/h4-5H,3,6H2,1-2H3,(H,17,18)(H2,15,16,19)
InChIKeyYHZDDTAPNDPDDI-UHFFFAOYSA-N
XLogP3.03
TPSA78.43 Ų
H-Bond Donors3
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500327.18
LogP ≤ 53.03
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 102

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Related Compounds

2-[[2-(dimethylamino)-2-oxoethyl]carbamoylamino]-3,5-dimethylbenzoic acid
CID 63112474
2-[(2-ethoxy-2-oxoethyl)carbamoylamino]-3,5-dimethylbenzoic acid
CID 63112385
3,5-dimethyl-2-(2-methylpropylcarbamoylamino)benzoic acid
CID 63112624
2-[(3-amino-3-oxopropyl)carbamoylamino]-3,5-dimethylbenzoic acid
CID 63112521
2-[(2-methoxy-2-methylpropyl)carbamoylamino]-3,5-dimethylbenzoic acid
CID 104763954
3,5-dimethyl-2-(pentan-3-ylcarbamoylamino)benzoic acid
CID 63112633
2-(hex-5-ynylcarbamoylamino)-3,5-dimethylbenzoic acid
CID 106216068
3-(2-bromoprop-2-enylcarbamoylamino)-2-methylbenzoic acid
CID 113465132
3,5-dimethyl-2-(1,2,4-oxadiazol-3-ylmethylcarbamoylamino)benzoic acid
CID 106403141
3,5-dimethyl-2-(pent-4-enoylamino)benzoic acid
CID 63112138
2-(2,2-dimethylbutanoylamino)-3,5-dimethylbenzoic acid
CID 55176919
3,5-dimethyl-2-[(1-methylcyclopentyl)carbamoylamino]benzoic acid
CID 64687474

Frequently Asked Questions

What is the IUPAC name of 2-(2-bromoprop-2-enylcarbamoylamino)-3,5-dimethylbenzoic acid?
The IUPAC name of 2-(2-bromoprop-2-enylcarbamoylamino)-3,5-dimethylbenzoic acid (CID 113465144) is 2-(2-bromoprop-2-enylcarbamoylamino)-3,5-dimethylbenzoic acid.
What is the SMILES notation for 2-(2-bromoprop-2-enylcarbamoylamino)-3,5-dimethylbenzoic acid?
The canonical SMILES for 2-(2-bromoprop-2-enylcarbamoylamino)-3,5-dimethylbenzoic acid is C=C(Br)CNC(=O)Nc1c(C)cc(C)cc1C(=O)O.
What is the InChIKey of 2-(2-bromoprop-2-enylcarbamoylamino)-3,5-dimethylbenzoic acid?
The InChIKey is YHZDDTAPNDPDDI-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H15BrN2O3/c1-7-4-8(2)11(10(5-7)12(17)18)16-13(19)15-6-9(3)14/h4-5H,3,6H2,1-2H3,(H,17,18)(H2,15,16,19).
What are the key properties of 2-(2-bromoprop-2-enylcarbamoylamino)-3,5-dimethylbenzoic acid?
2-(2-bromoprop-2-enylcarbamoylamino)-3,5-dimethylbenzoic acid has a molecular weight of 327.18 g/mol, XLogP of 3.03, 4 rotatable bonds, 3 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(2-bromoprop-2-enylcarbamoylamino)-3,5-dimethylbenzoic acid is sourced from PubChem (CID 113465144), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).