3-[bis(prop-2-enyl)carbamoylamino]-4-bromobenzoic acid

C14H15BrN2O3 — CID 107813895

IUPAC3-[bis(prop-2-enyl)carbamoylamino]-4-bromobenzoic acid
SMILESC=CCN(CC=C)C(=O)Nc1cc(C(=O)O)ccc1Br
InChIInChI=1S/C14H15BrN2O3/c1-3-7-17(8-4-2)14(20)16-12-9-10(13(18)19)5-6-11(12)15/h3-6,9H,1-2,7-8H2,(H,16,20)(H,18,19)
InChIKeyPBPWYXNCZOKHOF-UHFFFAOYSA-N
MW339.19 g/mol
LogP3.35
Rot. Bonds6

About 3-[bis(prop-2-enyl)carbamoylamino]-4-bromobenzoic acid

3-[bis(prop-2-enyl)carbamoylamino]-4-bromobenzoic acid (PubChem CID 107813895) has the molecular formula C14H15BrN2O3 and a molecular weight of 339.19 g/mol. Its IUPAC name is 3-[bis(prop-2-enyl)carbamoylamino]-4-bromobenzoic acid.

Molecular Properties

Compound Name3-[bis(prop-2-enyl)carbamoylamino]-4-bromobenzoic acid
PubChem CID107813895
Molecular FormulaC14H15BrN2O3
Molecular Weight339.19 g/mol
Exact Mass338.03
IUPAC Name3-[bis(prop-2-enyl)carbamoylamino]-4-bromobenzoic acid
SMILESC=CCN(CC=C)C(=O)Nc1cc(C(=O)O)ccc1Br
InChIInChI=1S/C14H15BrN2O3/c1-3-7-17(8-4-2)14(20)16-12-9-10(13(18)19)5-6-11(12)15/h3-6,9H,1-2,7-8H2,(H,16,20)(H,18,19)
InChIKeyPBPWYXNCZOKHOF-UHFFFAOYSA-N
XLogP3.35
TPSA69.64 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds6
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500339.19
LogP ≤ 53.35
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Related Compounds

4-bromo-3-[[methyl(2-methylprop-2-enyl)carbamoyl]amino]benzoic acid
CID 107814332
4-bromo-3-(prop-2-enylcarbamothioylamino)benzoic acid
CID 91687024
4-bromo-3-(prop-2-enylsulfonylamino)benzoic acid
CID 107812686
4-bromo-3-[[4-[(2-bromo-5-carboxyphenyl)carbamoyl]benzoyl]amino]benzoic acid
CID 102504163
4-bromo-3-[[2-cyanoethyl(ethyl)carbamoyl]amino]benzoic acid
CID 107814077
2-[bis(prop-2-enyl)carbamoylamino]benzoic acid
CID 61193629
4-bromo-3-(butanoylamino)benzoic acid
CID 91688246
4-bromo-3-[[ethyl(1-methoxypropan-2-yl)carbamoyl]amino]benzoic acid
CID 107814093
4-bromo-3-[(4-chlorobenzoyl)amino]benzoic acid
CID 107812538
3-[(2-amino-2-methylpropanoyl)amino]-4-bromobenzoic acid
CID 107813574
3-(2-bromo-4-fluorophenyl)-1-(2-hydroxyethyl)-1-prop-2-enylurea
CID 111423941
2-[(4-bromo-3-chlorophenyl)carbamoyl-prop-2-enylamino]acetic acid
CID 107614616

Frequently Asked Questions

What is the IUPAC name of 3-[bis(prop-2-enyl)carbamoylamino]-4-bromobenzoic acid?
The IUPAC name of 3-[bis(prop-2-enyl)carbamoylamino]-4-bromobenzoic acid (CID 107813895) is 3-[bis(prop-2-enyl)carbamoylamino]-4-bromobenzoic acid.
What is the SMILES notation for 3-[bis(prop-2-enyl)carbamoylamino]-4-bromobenzoic acid?
The canonical SMILES for 3-[bis(prop-2-enyl)carbamoylamino]-4-bromobenzoic acid is C=CCN(CC=C)C(=O)Nc1cc(C(=O)O)ccc1Br.
What is the InChIKey of 3-[bis(prop-2-enyl)carbamoylamino]-4-bromobenzoic acid?
The InChIKey is PBPWYXNCZOKHOF-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H15BrN2O3/c1-3-7-17(8-4-2)14(20)16-12-9-10(13(18)19)5-6-11(12)15/h3-6,9H,1-2,7-8H2,(H,16,20)(H,18,19).
What are the key properties of 3-[bis(prop-2-enyl)carbamoylamino]-4-bromobenzoic acid?
3-[bis(prop-2-enyl)carbamoylamino]-4-bromobenzoic acid has a molecular weight of 339.19 g/mol, XLogP of 3.35, 6 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[bis(prop-2-enyl)carbamoylamino]-4-bromobenzoic acid is sourced from PubChem (CID 107813895), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).