3-(2-bromoprop-2-enylcarbamoylamino)-2-methylbenzoic acid

C12H13BrN2O3 — CID 113465132

IUPAC3-(2-bromoprop-2-enylcarbamoylamino)-2-methylbenzoic acid
SMILESC=C(Br)CNC(=O)Nc1cccc(C(=O)O)c1C
InChIInChI=1S/C12H13BrN2O3/c1-7(13)6-14-12(18)15-10-5-3-4-9(8(10)2)11(16)17/h3-5H,1,6H2,2H3,(H,16,17)(H2,14,15,18)
InChIKeyFOJBGKIWIAROLE-UHFFFAOYSA-N
MW313.15 g/mol
LogP2.72
Rot. Bonds4

About 3-(2-bromoprop-2-enylcarbamoylamino)-2-methylbenzoic acid

3-(2-bromoprop-2-enylcarbamoylamino)-2-methylbenzoic acid (PubChem CID 113465132) has the molecular formula C12H13BrN2O3 and a molecular weight of 313.15 g/mol. Its IUPAC name is 3-(2-bromoprop-2-enylcarbamoylamino)-2-methylbenzoic acid.

Molecular Properties

Compound Name3-(2-bromoprop-2-enylcarbamoylamino)-2-methylbenzoic acid
PubChem CID113465132
Molecular FormulaC12H13BrN2O3
Molecular Weight313.15 g/mol
Exact Mass312.01
IUPAC Name3-(2-bromoprop-2-enylcarbamoylamino)-2-methylbenzoic acid
SMILESC=C(Br)CNC(=O)Nc1cccc(C(=O)O)c1C
InChIInChI=1S/C12H13BrN2O3/c1-7(13)6-14-12(18)15-10-5-3-4-9(8(10)2)11(16)17/h3-5H,1,6H2,2H3,(H,16,17)(H2,14,15,18)
InChIKeyFOJBGKIWIAROLE-UHFFFAOYSA-N
XLogP2.72
TPSA78.43 Ų
H-Bond Donors3
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500313.15
LogP ≤ 52.72
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 102

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Related Compounds

3-(2,2-difluoroethylcarbamoylamino)-2-methylbenzoic acid
CID 115408111
3-(3-aminopropylcarbamoylamino)-2-methylbenzoic acid
CID 62947767
3-[[(2S)-2-amino-2-carboxyethyl]carbamoylamino]-2-methylbenzoic acid
CID 53379293
3-[(2-bromoacetyl)amino]-2-methylbenzoic acid
CID 63679679
3-[3-(dimethylamino)propylcarbamoylamino]-2-methylbenzoic acid
CID 62948260
3-(2-bromobutanoylamino)-2-methylbenzoic acid
CID 62855570
3-[(2-carboxyacetyl)amino]-2-methylbenzoic acid
CID 62231492
3-(2-ethylbutanoylamino)-2-methylbenzoic acid
CID 6458658
3-[(2-fluorophenyl)carbamoylamino]-2-methylbenzoic acid
CID 62947575
2-methyl-3-(pyridin-3-ylmethylcarbamoylamino)benzoic acid
CID 62948416
2-methyl-3-[[2-(propan-2-ylamino)acetyl]amino]benzoic acid
CID 60842887
3-[(2-bromo-3-methylbutanoyl)amino]-2-methylbenzoic acid
CID 43695905

Frequently Asked Questions

What is the IUPAC name of 3-(2-bromoprop-2-enylcarbamoylamino)-2-methylbenzoic acid?
The IUPAC name of 3-(2-bromoprop-2-enylcarbamoylamino)-2-methylbenzoic acid (CID 113465132) is 3-(2-bromoprop-2-enylcarbamoylamino)-2-methylbenzoic acid.
What is the SMILES notation for 3-(2-bromoprop-2-enylcarbamoylamino)-2-methylbenzoic acid?
The canonical SMILES for 3-(2-bromoprop-2-enylcarbamoylamino)-2-methylbenzoic acid is C=C(Br)CNC(=O)Nc1cccc(C(=O)O)c1C.
What is the InChIKey of 3-(2-bromoprop-2-enylcarbamoylamino)-2-methylbenzoic acid?
The InChIKey is FOJBGKIWIAROLE-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H13BrN2O3/c1-7(13)6-14-12(18)15-10-5-3-4-9(8(10)2)11(16)17/h3-5H,1,6H2,2H3,(H,16,17)(H2,14,15,18).
What are the key properties of 3-(2-bromoprop-2-enylcarbamoylamino)-2-methylbenzoic acid?
3-(2-bromoprop-2-enylcarbamoylamino)-2-methylbenzoic acid has a molecular weight of 313.15 g/mol, XLogP of 2.72, 4 rotatable bonds, 3 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(2-bromoprop-2-enylcarbamoylamino)-2-methylbenzoic acid is sourced from PubChem (CID 113465132), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).