2-[5-iodo-3-(phenylmethoxycarbonylamino)-2H-pyridin-1-yl]-2-oxoacetic acid

C15H13IN2O5 — CID 70043439

IUPAC2-[5-iodo-3-(phenylmethoxycarbonylamino)-2H-pyridin-1-yl]-2-oxoacetic acid
SMILESO=C(NC1=CC(I)=CN(C(=O)C(=O)O)C1)OCc1ccccc1
InChIInChI=1S/C15H13IN2O5/c16-11-6-12(8-18(7-11)13(19)14(20)21)17-15(22)23-9-10-4-2-1-3-5-10/h1-7H,8-9H2,(H,17,22)(H,20,21)
InChIKeyRNONFGDTRIIGEG-UHFFFAOYSA-N
MW428.18 g/mol
LogP2.00
Rot. Bonds3

About 2-[5-iodo-3-(phenylmethoxycarbonylamino)-2H-pyridin-1-yl]-2-oxoacetic acid

2-[5-iodo-3-(phenylmethoxycarbonylamino)-2H-pyridin-1-yl]-2-oxoacetic acid (PubChem CID 70043439) has the molecular formula C15H13IN2O5 and a molecular weight of 428.18 g/mol. Its IUPAC name is 2-[5-iodo-3-(phenylmethoxycarbonylamino)-2H-pyridin-1-yl]-2-oxoacetic acid.

Molecular Properties

Compound Name2-[5-iodo-3-(phenylmethoxycarbonylamino)-2H-pyridin-1-yl]-2-oxoacetic acid
PubChem CID70043439
Molecular FormulaC15H13IN2O5
Molecular Weight428.18 g/mol
Exact Mass427.99
IUPAC Name2-[5-iodo-3-(phenylmethoxycarbonylamino)-2H-pyridin-1-yl]-2-oxoacetic acid
SMILESO=C(NC1=CC(I)=CN(C(=O)C(=O)O)C1)OCc1ccccc1
InChIInChI=1S/C15H13IN2O5/c16-11-6-12(8-18(7-11)13(19)14(20)21)17-15(22)23-9-10-4-2-1-3-5-10/h1-7H,8-9H2,(H,17,22)(H,20,21)
InChIKeyRNONFGDTRIIGEG-UHFFFAOYSA-N
XLogP2.00
TPSA95.94 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500428.18
LogP ≤ 52.00
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

benzyl N-(2-iodophenyl)carbamate
CID 10959121
3-iodo-5-(phenylmethoxycarbonylamino)benzoic acid
CID 130535415
2-oxo-2-[3-(phenylmethoxycarbonylamino)-6-thiophen-2-yl-2H-pyridin-1-yl]acetic acid
CID 70043490
benzyl N-(2-bromophenyl)carbamate
CID 4935706
benzyl N-(methoxycarbonylamino)carbamate
CID 71669783
benzyl N-[2-(2-iodoanilino)-2-oxoethyl]carbamate
CID 18930613
benzyl N-(4H-pyran-3-yl)carbamate
CID 141089932
benzyl N-[2-(1-aminocyclopropyl)phenyl]carbamate
CID 141316548
benzyl N-(5-iodo-2-oxo-1H-pyridin-3-yl)carbamate;1-iodopyrrolidine-2,5-dione
CID 87581106
benzyl N-(2-hydroxycyclopropyl)carbamate
CID 69099067
benzyl N-(5-iodo-2-oxo-1H-pyridin-3-yl)carbamate
CID 10044624
2-[4-methyl-4-(phenylmethoxycarbonylamino)piperidin-1-yl]-2-oxoacetic acid
CID 66741713

Frequently Asked Questions

What is the IUPAC name of 2-[5-iodo-3-(phenylmethoxycarbonylamino)-2H-pyridin-1-yl]-2-oxoacetic acid?
The IUPAC name of 2-[5-iodo-3-(phenylmethoxycarbonylamino)-2H-pyridin-1-yl]-2-oxoacetic acid (CID 70043439) is 2-[5-iodo-3-(phenylmethoxycarbonylamino)-2H-pyridin-1-yl]-2-oxoacetic acid.
What is the SMILES notation for 2-[5-iodo-3-(phenylmethoxycarbonylamino)-2H-pyridin-1-yl]-2-oxoacetic acid?
The canonical SMILES for 2-[5-iodo-3-(phenylmethoxycarbonylamino)-2H-pyridin-1-yl]-2-oxoacetic acid is O=C(NC1=CC(I)=CN(C(=O)C(=O)O)C1)OCc1ccccc1.
What is the InChIKey of 2-[5-iodo-3-(phenylmethoxycarbonylamino)-2H-pyridin-1-yl]-2-oxoacetic acid?
The InChIKey is RNONFGDTRIIGEG-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H13IN2O5/c16-11-6-12(8-18(7-11)13(19)14(20)21)17-15(22)23-9-10-4-2-1-3-5-10/h1-7H,8-9H2,(H,17,22)(H,20,21).
What are the key properties of 2-[5-iodo-3-(phenylmethoxycarbonylamino)-2H-pyridin-1-yl]-2-oxoacetic acid?
2-[5-iodo-3-(phenylmethoxycarbonylamino)-2H-pyridin-1-yl]-2-oxoacetic acid has a molecular weight of 428.18 g/mol, XLogP of 2.00, 3 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[5-iodo-3-(phenylmethoxycarbonylamino)-2H-pyridin-1-yl]-2-oxoacetic acid is sourced from PubChem (CID 70043439), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).