3-[(2-iodo-4-nitrobenzoyl)-methylamino]-2-methylpropanoic acid

C12H13IN2O5 — CID 119227998

IUPAC3-[(2-iodo-4-nitrobenzoyl)-methylamino]-2-methylpropanoic acid
SMILESCC(CN(C)C(=O)c1ccc([N+](=O)[O-])cc1I)C(=O)O
InChIInChI=1S/C12H13IN2O5/c1-7(12(17)18)6-14(2)11(16)9-4-3-8(15(19)20)5-10(9)13/h3-5,7H,6H2,1-2H3,(H,17,18)
InChIKeyZCZPEBNHDQSYJQ-UHFFFAOYSA-N
MW392.15 g/mol
LogP1.99
Rot. Bonds5

About 3-[(2-iodo-4-nitrobenzoyl)-methylamino]-2-methylpropanoic acid

3-[(2-iodo-4-nitrobenzoyl)-methylamino]-2-methylpropanoic acid (PubChem CID 119227998) has the molecular formula C12H13IN2O5 and a molecular weight of 392.15 g/mol. Its IUPAC name is 3-[(2-iodo-4-nitrobenzoyl)-methylamino]-2-methylpropanoic acid.

Molecular Properties

Compound Name3-[(2-iodo-4-nitrobenzoyl)-methylamino]-2-methylpropanoic acid
PubChem CID119227998
Molecular FormulaC12H13IN2O5
Molecular Weight392.15 g/mol
Exact Mass391.99
IUPAC Name3-[(2-iodo-4-nitrobenzoyl)-methylamino]-2-methylpropanoic acid
SMILESCC(CN(C)C(=O)c1ccc([N+](=O)[O-])cc1I)C(=O)O
InChIInChI=1S/C12H13IN2O5/c1-7(12(17)18)6-14(2)11(16)9-4-3-8(15(19)20)5-10(9)13/h3-5,7H,6H2,1-2H3,(H,17,18)
InChIKeyZCZPEBNHDQSYJQ-UHFFFAOYSA-N
XLogP1.99
TPSA100.75 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500392.15
LogP ≤ 51.99
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

N-(2,2-difluoroethyl)-2-iodo-N-methyl-5-nitrobenzamide
CID 115611523
3-(2-acetyl-N-methyl-5-nitroanilino)-2-methylpropanoic acid
CID 122064668
3-[(2-chloro-4-iodobenzoyl)-methylamino]-2-methylpropanoic acid
CID 122111769
2-amino-N-methyl-N-(2-methylpropyl)-5-nitrobenzamide
CID 62155970
2-methyl-3-[methyl-[3-(4-nitrophenyl)prop-2-enoyl]amino]propanoic acid
CID 76912370
2-(dimethylamino)-N-methyl-N-(2-methylpropyl)-5-nitrobenzamide
CID 47163635
N-(2-bromopropyl)-2-methoxy-N-methyl-4-nitrobenzamide
CID 113452723
3-[ethyl-(2-methyl-5-nitrobenzoyl)amino]-2-methylpropanoic acid
CID 62827918
3-[(2,4-difluorobenzoyl)-methylamino]-2-methylpropanoic acid
CID 55008235
2-hydrazinyl-N-(2-hydroxypropyl)-N-methyl-5-nitrobenzamide
CID 62338594
3-[(2-ethoxy-5-nitrophenyl)carbamoyl-methylamino]-2-methylpropanoic acid
CID 122092535
methyl 3-(2-iodo-N-methyl-4-nitroanilino)-2-methylpropanoate
CID 66092888

Frequently Asked Questions

What is the IUPAC name of 3-[(2-iodo-4-nitrobenzoyl)-methylamino]-2-methylpropanoic acid?
The IUPAC name of 3-[(2-iodo-4-nitrobenzoyl)-methylamino]-2-methylpropanoic acid (CID 119227998) is 3-[(2-iodo-4-nitrobenzoyl)-methylamino]-2-methylpropanoic acid.
What is the SMILES notation for 3-[(2-iodo-4-nitrobenzoyl)-methylamino]-2-methylpropanoic acid?
The canonical SMILES for 3-[(2-iodo-4-nitrobenzoyl)-methylamino]-2-methylpropanoic acid is CC(CN(C)C(=O)c1ccc([N+](=O)[O-])cc1I)C(=O)O.
What is the InChIKey of 3-[(2-iodo-4-nitrobenzoyl)-methylamino]-2-methylpropanoic acid?
The InChIKey is ZCZPEBNHDQSYJQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H13IN2O5/c1-7(12(17)18)6-14(2)11(16)9-4-3-8(15(19)20)5-10(9)13/h3-5,7H,6H2,1-2H3,(H,17,18).
What are the key properties of 3-[(2-iodo-4-nitrobenzoyl)-methylamino]-2-methylpropanoic acid?
3-[(2-iodo-4-nitrobenzoyl)-methylamino]-2-methylpropanoic acid has a molecular weight of 392.15 g/mol, XLogP of 1.99, 5 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[(2-iodo-4-nitrobenzoyl)-methylamino]-2-methylpropanoic acid is sourced from PubChem (CID 119227998), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).