3-(4-iodo-N-methyl-2-nitroanilino)propanoic acid

C10H11IN2O4 — CID 66066231

IUPAC3-(4-iodo-N-methyl-2-nitroanilino)propanoic acid
SMILESCN(CCC(=O)O)c1ccc(I)cc1[N+](=O)[O-]
InChIInChI=1S/C10H11IN2O4/c1-12(5-4-10(14)15)8-3-2-7(11)6-9(8)13(16)17/h2-3,6H,4-5H2,1H3,(H,14,15)
InChIKeyYUYSUGAYMMHXMJ-UHFFFAOYSA-N
MW350.11 g/mol
LogP2.11
Rot. Bonds5

About 3-(4-iodo-N-methyl-2-nitroanilino)propanoic acid

3-(4-iodo-N-methyl-2-nitroanilino)propanoic acid (PubChem CID 66066231) has the molecular formula C10H11IN2O4 and a molecular weight of 350.11 g/mol. Its IUPAC name is 3-(4-iodo-N-methyl-2-nitroanilino)propanoic acid.

Molecular Properties

Compound Name3-(4-iodo-N-methyl-2-nitroanilino)propanoic acid
PubChem CID66066231
Molecular FormulaC10H11IN2O4
Molecular Weight350.11 g/mol
Exact Mass349.98
IUPAC Name3-(4-iodo-N-methyl-2-nitroanilino)propanoic acid
SMILESCN(CCC(=O)O)c1ccc(I)cc1[N+](=O)[O-]
InChIInChI=1S/C10H11IN2O4/c1-12(5-4-10(14)15)8-3-2-7(11)6-9(8)13(16)17/h2-3,6H,4-5H2,1H3,(H,14,15)
InChIKeyYUYSUGAYMMHXMJ-UHFFFAOYSA-N
XLogP2.11
TPSA83.68 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500350.11
LogP ≤ 52.11
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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-(4-iodo-N-methyl-2-nitroanilino)ethanol
CID 66081720
3-(4-fluoro-N-methyl-2-nitroanilino)propanoic acid
CID 60986759
3-[N-methyl-2-nitro-4-(trifluoromethyl)anilino]propanoic acid
CID 60987310
4-(4-iodo-N-methyl-2-nitroanilino)butan-2-ol
CID 115658302
4-(4-chloro-N-methyl-2-nitroanilino)butanoic acid
CID 43329711
2-[N-(carboxymethyl)-4-iodo-2-nitroanilino]acetic acid
CID 66066432
3-[4-(cyclopropylcarbamoyl)-N-methyl-2-nitroanilino]propanoic acid
CID 122059583
3-(N-methyl-4-morpholin-4-ylsulfonyl-2-nitroanilino)propanoic acid
CID 122059581
3-[4-(3,5-dimethylpiperidin-1-yl)sulfonyl-N-methyl-2-nitroanilino]propanoic acid
CID 166237594
methyl 3-(4-chloro-N-methyl-2-nitroanilino)propanoate
CID 62005604
methyl 3-(4-fluoro-N-methyl-2-nitroanilino)propanoate
CID 62006157
4-(5-bromo-N-methyl-2-nitroanilino)butanoic acid
CID 65341481

Frequently Asked Questions

What is the IUPAC name of 3-(4-iodo-N-methyl-2-nitroanilino)propanoic acid?
The IUPAC name of 3-(4-iodo-N-methyl-2-nitroanilino)propanoic acid (CID 66066231) is 3-(4-iodo-N-methyl-2-nitroanilino)propanoic acid.
What is the SMILES notation for 3-(4-iodo-N-methyl-2-nitroanilino)propanoic acid?
The canonical SMILES for 3-(4-iodo-N-methyl-2-nitroanilino)propanoic acid is CN(CCC(=O)O)c1ccc(I)cc1[N+](=O)[O-].
What is the InChIKey of 3-(4-iodo-N-methyl-2-nitroanilino)propanoic acid?
The InChIKey is YUYSUGAYMMHXMJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H11IN2O4/c1-12(5-4-10(14)15)8-3-2-7(11)6-9(8)13(16)17/h2-3,6H,4-5H2,1H3,(H,14,15).
What are the key properties of 3-(4-iodo-N-methyl-2-nitroanilino)propanoic acid?
3-(4-iodo-N-methyl-2-nitroanilino)propanoic acid has a molecular weight of 350.11 g/mol, XLogP of 2.11, 5 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(4-iodo-N-methyl-2-nitroanilino)propanoic acid is sourced from PubChem (CID 66066231), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).