2-(3-bromoanilino)-2-(3-cyclopropylimidazol-4-yl)acetic acid

C14H14BrN3O2 — CID 66139845

IUPAC2-(3-bromoanilino)-2-(3-cyclopropylimidazol-4-yl)acetic acid
SMILESO=C(O)C(Nc1cccc(Br)c1)c1cncn1C1CC1
InChIInChI=1S/C14H14BrN3O2/c15-9-2-1-3-10(6-9)17-13(14(19)20)12-7-16-8-18(12)11-4-5-11/h1-3,6-8,11,13,17H,4-5H2,(H,19,20)
InChIKeySAEXTKTVANDARS-UHFFFAOYSA-N
MW336.19 g/mol
LogP3.22
Rot. Bonds5

About 2-(3-bromoanilino)-2-(3-cyclopropylimidazol-4-yl)acetic acid

2-(3-bromoanilino)-2-(3-cyclopropylimidazol-4-yl)acetic acid (PubChem CID 66139845) has the molecular formula C14H14BrN3O2 and a molecular weight of 336.19 g/mol. Its IUPAC name is 2-(3-bromoanilino)-2-(3-cyclopropylimidazol-4-yl)acetic acid.

Molecular Properties

Compound Name2-(3-bromoanilino)-2-(3-cyclopropylimidazol-4-yl)acetic acid
PubChem CID66139845
Molecular FormulaC14H14BrN3O2
Molecular Weight336.19 g/mol
Exact Mass335.03
IUPAC Name2-(3-bromoanilino)-2-(3-cyclopropylimidazol-4-yl)acetic acid
SMILESO=C(O)C(Nc1cccc(Br)c1)c1cncn1C1CC1
InChIInChI=1S/C14H14BrN3O2/c15-9-2-1-3-10(6-9)17-13(14(19)20)12-7-16-8-18(12)11-4-5-11/h1-3,6-8,11,13,17H,4-5H2,(H,19,20)
InChIKeySAEXTKTVANDARS-UHFFFAOYSA-N
XLogP3.22
TPSA67.15 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500336.19
LogP ≤ 53.22
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Related Compounds

2-(3-cyclopropylimidazol-4-yl)-2-(3-fluoroanilino)acetic acid
CID 66140045
2-(3-bromoanilino)-2-(3-cyclopropylimidazol-4-yl)acetonitrile
CID 66142443
2-(3-bromoanilino)-2-(3-ethylimidazol-4-yl)acetic acid
CID 66135751
2-anilino-2-(3-cyclopropylimidazol-4-yl)acetamide
CID 66140429
2-(3-bromoanilino)-2-pyridin-3-ylacetic acid
CID 54890309
methyl 2-(3-bromoanilino)-2-(3-propylimidazol-4-yl)acetate
CID 66132215
2-(3-bromoanilino)-2-(2-methylphenyl)acetic acid
CID 54890917
2-(3-bromoanilino)-2-(1,5-dimethylpyrazol-4-yl)acetic acid
CID 79583511
2-(3-bromoanilino)-2-(3-hydroxyphenyl)acetic acid
CID 54890261
2-(3-bromoanilino)-2-(3,4-dimethylphenyl)acetic acid
CID 60993854
2-(3-bromoanilino)-2-(3-propylimidazol-4-yl)acetonitrile
CID 66131811
2-(3-bromoanilino)-2-(4-bromo-3-fluorophenyl)acetic acid
CID 81437594

Frequently Asked Questions

What is the IUPAC name of 2-(3-bromoanilino)-2-(3-cyclopropylimidazol-4-yl)acetic acid?
The IUPAC name of 2-(3-bromoanilino)-2-(3-cyclopropylimidazol-4-yl)acetic acid (CID 66139845) is 2-(3-bromoanilino)-2-(3-cyclopropylimidazol-4-yl)acetic acid.
What is the SMILES notation for 2-(3-bromoanilino)-2-(3-cyclopropylimidazol-4-yl)acetic acid?
The canonical SMILES for 2-(3-bromoanilino)-2-(3-cyclopropylimidazol-4-yl)acetic acid is O=C(O)C(Nc1cccc(Br)c1)c1cncn1C1CC1.
What is the InChIKey of 2-(3-bromoanilino)-2-(3-cyclopropylimidazol-4-yl)acetic acid?
The InChIKey is SAEXTKTVANDARS-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H14BrN3O2/c15-9-2-1-3-10(6-9)17-13(14(19)20)12-7-16-8-18(12)11-4-5-11/h1-3,6-8,11,13,17H,4-5H2,(H,19,20).
What are the key properties of 2-(3-bromoanilino)-2-(3-cyclopropylimidazol-4-yl)acetic acid?
2-(3-bromoanilino)-2-(3-cyclopropylimidazol-4-yl)acetic acid has a molecular weight of 336.19 g/mol, XLogP of 3.22, 5 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(3-bromoanilino)-2-(3-cyclopropylimidazol-4-yl)acetic acid is sourced from PubChem (CID 66139845), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).