4-bromo-3-(pent-3-ynylcarbamoylamino)benzoic acid

C13H13BrN2O3 — CID 107814363

IUPAC4-bromo-3-(pent-3-ynylcarbamoylamino)benzoic acid
SMILESCC#CCCNC(=O)Nc1cc(C(=O)O)ccc1Br
InChIInChI=1S/C13H13BrN2O3/c1-2-3-4-7-15-13(19)16-11-8-9(12(17)18)5-6-10(11)14/h5-6,8H,4,7H2,1H3,(H,17,18)(H2,15,16,19)
InChIKeyZWZVRJBYPRBPQD-UHFFFAOYSA-N
MW325.16 g/mol
LogP2.68
Rot. Bonds4

About 4-bromo-3-(pent-3-ynylcarbamoylamino)benzoic acid

4-bromo-3-(pent-3-ynylcarbamoylamino)benzoic acid (PubChem CID 107814363) has the molecular formula C13H13BrN2O3 and a molecular weight of 325.16 g/mol. Its IUPAC name is 4-bromo-3-(pent-3-ynylcarbamoylamino)benzoic acid.

Molecular Properties

Compound Name4-bromo-3-(pent-3-ynylcarbamoylamino)benzoic acid
PubChem CID107814363
Molecular FormulaC13H13BrN2O3
Molecular Weight325.16 g/mol
Exact Mass324.01
IUPAC Name4-bromo-3-(pent-3-ynylcarbamoylamino)benzoic acid
SMILESCC#CCCNC(=O)Nc1cc(C(=O)O)ccc1Br
InChIInChI=1S/C13H13BrN2O3/c1-2-3-4-7-15-13(19)16-11-8-9(12(17)18)5-6-10(11)14/h5-6,8H,4,7H2,1H3,(H,17,18)(H2,15,16,19)
InChIKeyZWZVRJBYPRBPQD-UHFFFAOYSA-N
XLogP2.68
TPSA78.43 Ų
H-Bond Donors3
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500325.16
LogP ≤ 52.68
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Related Compounds

4-iodo-3-(pent-3-ynylcarbamoylamino)benzoic acid
CID 112750246
4-bromo-3-(3-methylbutylcarbamoylamino)benzoic acid
CID 114003998
4-bromo-3-[[3-(ethylamino)-3-oxopropyl]carbamoylamino]benzoic acid
CID 107814287
4-bromo-3-(2-methylsulfinylethylcarbamoylamino)benzoic acid
CID 114004020
4-bromo-3-(4-methylpentylcarbamoylamino)benzoic acid
CID 107814148
3-[(4-amino-4-oxobutyl)carbamoylamino]-4-bromobenzoic acid
CID 107814007
3-(benzylcarbamoylamino)-4-bromobenzoic acid
CID 107812654
5-iodo-2-(pent-3-ynylcarbamoylamino)benzoic acid
CID 116644702
4-bromo-3-[(2-methylcyclopropyl)methylcarbamoylamino]benzoic acid
CID 114004016
4-bromo-3-(furan-2-ylmethylcarbamoylamino)benzoic acid
CID 107813898
4-bromo-3-(pentan-3-ylcarbamoylamino)benzoic acid
CID 107813902
4-bromo-3-(butan-2-ylcarbamoylamino)benzoic acid
CID 107813901

Frequently Asked Questions

What is the IUPAC name of 4-bromo-3-(pent-3-ynylcarbamoylamino)benzoic acid?
The IUPAC name of 4-bromo-3-(pent-3-ynylcarbamoylamino)benzoic acid (CID 107814363) is 4-bromo-3-(pent-3-ynylcarbamoylamino)benzoic acid.
What is the SMILES notation for 4-bromo-3-(pent-3-ynylcarbamoylamino)benzoic acid?
The canonical SMILES for 4-bromo-3-(pent-3-ynylcarbamoylamino)benzoic acid is CC#CCCNC(=O)Nc1cc(C(=O)O)ccc1Br.
What is the InChIKey of 4-bromo-3-(pent-3-ynylcarbamoylamino)benzoic acid?
The InChIKey is ZWZVRJBYPRBPQD-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H13BrN2O3/c1-2-3-4-7-15-13(19)16-11-8-9(12(17)18)5-6-10(11)14/h5-6,8H,4,7H2,1H3,(H,17,18)(H2,15,16,19).
What are the key properties of 4-bromo-3-(pent-3-ynylcarbamoylamino)benzoic acid?
4-bromo-3-(pent-3-ynylcarbamoylamino)benzoic acid has a molecular weight of 325.16 g/mol, XLogP of 2.68, 4 rotatable bonds, 3 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 4-bromo-3-(pent-3-ynylcarbamoylamino)benzoic acid is sourced from PubChem (CID 107814363), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).