2-[N-(carboxymethyl)-4-iodo-2-nitroanilino]acetic acid

C10H9IN2O6 — CID 66066432

IUPAC2-[N-(carboxymethyl)-4-iodo-2-nitroanilino]acetic acid
SMILESO=C(O)CN(CC(=O)O)c1ccc(I)cc1[N+](=O)[O-]
InChIInChI=1S/C10H9IN2O6/c11-6-1-2-7(8(3-6)13(18)19)12(4-9(14)15)5-10(16)17/h1-3H,4-5H2,(H,14,15)(H,16,17)
InChIKeyPUNUTWGNQDGUJF-UHFFFAOYSA-N
MW380.09 g/mol
LogP1.17
Rot. Bonds6

About 2-[N-(carboxymethyl)-4-iodo-2-nitroanilino]acetic acid

2-[N-(carboxymethyl)-4-iodo-2-nitroanilino]acetic acid (PubChem CID 66066432) has the molecular formula C10H9IN2O6 and a molecular weight of 380.09 g/mol. Its IUPAC name is 2-[N-(carboxymethyl)-4-iodo-2-nitroanilino]acetic acid.

Molecular Properties

Compound Name2-[N-(carboxymethyl)-4-iodo-2-nitroanilino]acetic acid
PubChem CID66066432
Molecular FormulaC10H9IN2O6
Molecular Weight380.09 g/mol
Exact Mass379.95
IUPAC Name2-[N-(carboxymethyl)-4-iodo-2-nitroanilino]acetic acid
SMILESO=C(O)CN(CC(=O)O)c1ccc(I)cc1[N+](=O)[O-]
InChIInChI=1S/C10H9IN2O6/c11-6-1-2-7(8(3-6)13(18)19)12(4-9(14)15)5-10(16)17/h1-3H,4-5H2,(H,14,15)(H,16,17)
InChIKeyPUNUTWGNQDGUJF-UHFFFAOYSA-N
XLogP1.17
TPSA120.98 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500380.09
LogP ≤ 51.17
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'iodine', 'substructure': 'N/A'}, {'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Related Compounds

2-(N-cyclopentyl-4-iodo-2-nitroanilino)acetic acid
CID 66065842
3-(4-iodo-N-methyl-2-nitroanilino)propanoic acid
CID 66066231
2-(4-chloro-N-ethyl-2-nitroanilino)acetic acid
CID 54900140
2-[4-bromo-N-(cyclopropylmethyl)-2-nitroanilino]acetic acid
CID 43656320
N'-ethyl-N'-(4-iodo-2-nitrophenyl)ethane-1,2-diamine
CID 114900595
2-(N-ethyl-4-methoxy-2-nitroanilino)acetic acid
CID 54900187
2-(4-iodo-N-methyl-2-nitroanilino)ethanol
CID 66081720
2-[N-(cyclopropylmethyl)-4-methoxy-2-nitroanilino]acetic acid
CID 43656380
2-[5-carbamoyl-N-(carboxymethyl)-2-nitroanilino]acetic acid
CID 82991425
2-(4-carbamoyl-2-nitro-N-prop-2-enylanilino)acetic acid
CID 79264114
2-(4-iodo-2-nitrophenyl)sulfanylacetic acid
CID 66065651
4-(4-iodo-N-methyl-2-nitroanilino)butan-2-ol
CID 115658302

Frequently Asked Questions

What is the IUPAC name of 2-[N-(carboxymethyl)-4-iodo-2-nitroanilino]acetic acid?
The IUPAC name of 2-[N-(carboxymethyl)-4-iodo-2-nitroanilino]acetic acid (CID 66066432) is 2-[N-(carboxymethyl)-4-iodo-2-nitroanilino]acetic acid.
What is the SMILES notation for 2-[N-(carboxymethyl)-4-iodo-2-nitroanilino]acetic acid?
The canonical SMILES for 2-[N-(carboxymethyl)-4-iodo-2-nitroanilino]acetic acid is O=C(O)CN(CC(=O)O)c1ccc(I)cc1[N+](=O)[O-].
What is the InChIKey of 2-[N-(carboxymethyl)-4-iodo-2-nitroanilino]acetic acid?
The InChIKey is PUNUTWGNQDGUJF-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H9IN2O6/c11-6-1-2-7(8(3-6)13(18)19)12(4-9(14)15)5-10(16)17/h1-3H,4-5H2,(H,14,15)(H,16,17).
What are the key properties of 2-[N-(carboxymethyl)-4-iodo-2-nitroanilino]acetic acid?
2-[N-(carboxymethyl)-4-iodo-2-nitroanilino]acetic acid has a molecular weight of 380.09 g/mol, XLogP of 1.17, 6 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[N-(carboxymethyl)-4-iodo-2-nitroanilino]acetic acid is sourced from PubChem (CID 66066432), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).