2-[2-amino-5-chloro-3-(4-iodobenzoyl)phenyl]acetic acid

C15H11ClINO3 — CID 13408278

IUPAC2-[2-amino-5-chloro-3-(4-iodobenzoyl)phenyl]acetic acid
SMILESNc1c(CC(=O)O)cc(Cl)cc1C(=O)c1ccc(I)cc1
InChIInChI=1S/C15H11ClINO3/c16-10-5-9(6-13(19)20)14(18)12(7-10)15(21)8-1-3-11(17)4-2-8/h1-5,7H,6,18H2,(H,19,20)
InChIKeyBDHNPSMXRBSOAM-UHFFFAOYSA-N
MW415.61 g/mol
LogP3.38
Rot. Bonds4

About 2-[2-amino-5-chloro-3-(4-iodobenzoyl)phenyl]acetic acid

2-[2-amino-5-chloro-3-(4-iodobenzoyl)phenyl]acetic acid (PubChem CID 13408278) has the molecular formula C15H11ClINO3 and a molecular weight of 415.61 g/mol. Its IUPAC name is 2-[2-amino-5-chloro-3-(4-iodobenzoyl)phenyl]acetic acid.

Molecular Properties

Compound Name2-[2-amino-5-chloro-3-(4-iodobenzoyl)phenyl]acetic acid
PubChem CID13408278
Molecular FormulaC15H11ClINO3
Molecular Weight415.61 g/mol
Exact Mass414.95
IUPAC Name2-[2-amino-5-chloro-3-(4-iodobenzoyl)phenyl]acetic acid
SMILESNc1c(CC(=O)O)cc(Cl)cc1C(=O)c1ccc(I)cc1
InChIInChI=1S/C15H11ClINO3/c16-10-5-9(6-13(19)20)14(18)12(7-10)15(21)8-1-3-11(17)4-2-8/h1-5,7H,6,18H2,(H,19,20)
InChIKeyBDHNPSMXRBSOAM-UHFFFAOYSA-N
XLogP3.38
TPSA80.39 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500415.61
LogP ≤ 53.38
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'anthranil_one_A(38)', 'substructure': 'N/A'}, {'alert_name': 'aniline', 'substructure': 'N/A'}, {'alert_name': 'iodine', 'substructure': 'N/A'}

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Related Compounds

4,6-bis(4-iodobenzoyl)benzene-1,3-dicarboxylic acid
CID 23586577
(2-amino-3-bromo-5-chlorophenyl)-phenylmethanone
CID 125473458
sodium 2-[2-amino-3-(4-chlorobenzoyl)-5-fluorophenyl]acetate
CID 23711005
sodium 2-[2-amino-3-(4-iodobenzoyl)phenyl]acetate
CID 23711012
bis[4-(4-iodobenzoyl)phenyl]methanone
CID 22494471
(2-amino-3-benzoyl-5-chlorophenyl) nitrite
CID 142756484
(4,6-dichloro-1H-indol-3-yl)-(4-iodophenyl)methanone
CID 103427836
2-amino-5-chloro-3-(2-fluoroethyl)benzoic acid
CID 174573220
2-amino-5-chloro-3-iodobenzoic acid
CID 53441656
sodium;2-[2-amino-3-(4-bromobenzoyl)phenyl]acetic acid;hydride;hydrate
CID 175430044
[2-(2-amino-5-chlorophenyl)phenyl]-phenylmethanone
CID 139344273
(2-amino-5-chlorophenyl)-(4-ethylphenyl)methanone
CID 59654986

Frequently Asked Questions

What is the IUPAC name of 2-[2-amino-5-chloro-3-(4-iodobenzoyl)phenyl]acetic acid?
The IUPAC name of 2-[2-amino-5-chloro-3-(4-iodobenzoyl)phenyl]acetic acid (CID 13408278) is 2-[2-amino-5-chloro-3-(4-iodobenzoyl)phenyl]acetic acid.
What is the SMILES notation for 2-[2-amino-5-chloro-3-(4-iodobenzoyl)phenyl]acetic acid?
The canonical SMILES for 2-[2-amino-5-chloro-3-(4-iodobenzoyl)phenyl]acetic acid is Nc1c(CC(=O)O)cc(Cl)cc1C(=O)c1ccc(I)cc1.
What is the InChIKey of 2-[2-amino-5-chloro-3-(4-iodobenzoyl)phenyl]acetic acid?
The InChIKey is BDHNPSMXRBSOAM-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H11ClINO3/c16-10-5-9(6-13(19)20)14(18)12(7-10)15(21)8-1-3-11(17)4-2-8/h1-5,7H,6,18H2,(H,19,20).
What are the key properties of 2-[2-amino-5-chloro-3-(4-iodobenzoyl)phenyl]acetic acid?
2-[2-amino-5-chloro-3-(4-iodobenzoyl)phenyl]acetic acid has a molecular weight of 415.61 g/mol, XLogP of 3.38, 4 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[2-amino-5-chloro-3-(4-iodobenzoyl)phenyl]acetic acid is sourced from PubChem (CID 13408278), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).