2-[2-[(2-amino-5-bromophenyl)methyl]-1,3-dioxolan-2-yl]acetic acid

C12H14BrNO4 — CID 138688059

IUPAC2-[2-[(2-amino-5-bromophenyl)methyl]-1,3-dioxolan-2-yl]acetic acid
SMILESNc1ccc(Br)cc1CC1(CC(=O)O)OCCO1
InChIInChI=1S/C12H14BrNO4/c13-9-1-2-10(14)8(5-9)6-12(7-11(15)16)17-3-4-18-12/h1-2,5H,3-4,6-7,14H2,(H,15,16)
InChIKeyPIMMCUCHCNBTRA-UHFFFAOYSA-N
MW316.15 g/mol
LogP1.79
Rot. Bonds4

About 2-[2-[(2-amino-5-bromophenyl)methyl]-1,3-dioxolan-2-yl]acetic acid

2-[2-[(2-amino-5-bromophenyl)methyl]-1,3-dioxolan-2-yl]acetic acid (PubChem CID 138688059) has the molecular formula C12H14BrNO4 and a molecular weight of 316.15 g/mol. Its IUPAC name is 2-[2-[(2-amino-5-bromophenyl)methyl]-1,3-dioxolan-2-yl]acetic acid.

Molecular Properties

Compound Name2-[2-[(2-amino-5-bromophenyl)methyl]-1,3-dioxolan-2-yl]acetic acid
PubChem CID138688059
Molecular FormulaC12H14BrNO4
Molecular Weight316.15 g/mol
Exact Mass315.01
IUPAC Name2-[2-[(2-amino-5-bromophenyl)methyl]-1,3-dioxolan-2-yl]acetic acid
SMILESNc1ccc(Br)cc1CC1(CC(=O)O)OCCO1
InChIInChI=1S/C12H14BrNO4/c13-9-1-2-10(14)8(5-9)6-12(7-11(15)16)17-3-4-18-12/h1-2,5H,3-4,6-7,14H2,(H,15,16)
InChIKeyPIMMCUCHCNBTRA-UHFFFAOYSA-N
XLogP1.79
TPSA81.78 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500316.15
LogP ≤ 51.79
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

2-[(2-amino-5-bromobenzoyl)-methylamino]acetic acid
CID 82547324
ethyl 2-(2-amino-5-bromophenyl)acetate
CID 170997063
bis(2-amino-5-bromobenzoic acid);nickel
CID 4112549
2-(2-ethyl-1,3-dioxolan-2-yl)acetic acid
CID 13085716
bis(2-amino-5-bromobenzoic acid);cobalt
CID 5074264
2-(6-bromo-2-methyl-4H-1,3-benzodioxin-2-yl)acetic acid
CID 115062931
2-[2-[(2-amino-5-bromophenyl)sulfanylmethyl]phenyl]acetic acid
CID 115461031
CID 144689894
CID 144689894
2-(6-bromo-4-hydroxy-2,3-dihydrochromen-4-yl)acetic acid
CID 83763635
[1-(2-amino-5-bromophenyl)cyclopentyl]methanol
CID 67061217
4-bromo-2-(fluoromethyl)benzamide
CID 91008252
2-[1-[5-bromo-2-(methoxymethyl)phenyl]cyclopropyl]acetic acid
CID 117481724

Frequently Asked Questions

What is the IUPAC name of 2-[2-[(2-amino-5-bromophenyl)methyl]-1,3-dioxolan-2-yl]acetic acid?
The IUPAC name of 2-[2-[(2-amino-5-bromophenyl)methyl]-1,3-dioxolan-2-yl]acetic acid (CID 138688059) is 2-[2-[(2-amino-5-bromophenyl)methyl]-1,3-dioxolan-2-yl]acetic acid.
What is the SMILES notation for 2-[2-[(2-amino-5-bromophenyl)methyl]-1,3-dioxolan-2-yl]acetic acid?
The canonical SMILES for 2-[2-[(2-amino-5-bromophenyl)methyl]-1,3-dioxolan-2-yl]acetic acid is Nc1ccc(Br)cc1CC1(CC(=O)O)OCCO1.
What is the InChIKey of 2-[2-[(2-amino-5-bromophenyl)methyl]-1,3-dioxolan-2-yl]acetic acid?
The InChIKey is PIMMCUCHCNBTRA-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H14BrNO4/c13-9-1-2-10(14)8(5-9)6-12(7-11(15)16)17-3-4-18-12/h1-2,5H,3-4,6-7,14H2,(H,15,16).
What are the key properties of 2-[2-[(2-amino-5-bromophenyl)methyl]-1,3-dioxolan-2-yl]acetic acid?
2-[2-[(2-amino-5-bromophenyl)methyl]-1,3-dioxolan-2-yl]acetic acid has a molecular weight of 316.15 g/mol, XLogP of 1.79, 4 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[2-[(2-amino-5-bromophenyl)methyl]-1,3-dioxolan-2-yl]acetic acid is sourced from PubChem (CID 138688059), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).