benzyl 2-[(3-iodyl-4-nitrobenzoyl)amino]acetate

C16H13IN2O7 — CID 86713123

IUPACbenzyl 2-[(3-iodyl-4-nitrobenzoyl)amino]acetate
SMILESO=C(CNC(=O)c1ccc([N+](=O)[O-])c(I(=O)=O)c1)OCc1ccccc1
InChIInChI=1S/C16H13IN2O7/c20-15(26-10-11-4-2-1-3-5-11)9-18-16(21)12-6-7-14(19(24)25)13(8-12)17(22)23/h1-8H,9-10H2,(H,18,21)
InChIKeyQYJNMGSGZFCBBM-UHFFFAOYSA-N
MW472.19 g/mol
LogP2.43
Rot. Bonds7

About benzyl 2-[(3-iodyl-4-nitrobenzoyl)amino]acetate

benzyl 2-[(3-iodyl-4-nitrobenzoyl)amino]acetate (PubChem CID 86713123) has the molecular formula C16H13IN2O7 and a molecular weight of 472.19 g/mol. Its IUPAC name is benzyl 2-[(3-iodyl-4-nitrobenzoyl)amino]acetate.

Molecular Properties

Compound Namebenzyl 2-[(3-iodyl-4-nitrobenzoyl)amino]acetate
PubChem CID86713123
Molecular FormulaC16H13IN2O7
Molecular Weight472.19 g/mol
Exact Mass471.98
IUPAC Namebenzyl 2-[(3-iodyl-4-nitrobenzoyl)amino]acetate
SMILESO=C(CNC(=O)c1ccc([N+](=O)[O-])c(I(=O)=O)c1)OCc1ccccc1
InChIInChI=1S/C16H13IN2O7/c20-15(26-10-11-4-2-1-3-5-11)9-18-16(21)12-6-7-14(19(24)25)13(8-12)17(22)23/h1-8H,9-10H2,(H,18,21)
InChIKeyQYJNMGSGZFCBBM-UHFFFAOYSA-N
XLogP2.43
TPSA132.68 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds7
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500472.19
LogP ≤ 52.43
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

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

benzyl 2-benzamidoacetate;ethane
CID 142836612
(3-nitrophenyl)methyl 2-[(4-methylbenzoyl)amino]acetate
CID 5013041
(4-methylphenyl)methyl 2-[(3-nitrobenzoyl)amino]acetate
CID 9269465
(2-nitrophenyl)methyl 2-[(4-methylbenzoyl)amino]acetate
CID 3331358
benzyl 2-[(3-fluoro-4-methylbenzoyl)amino]acetate
CID 27711366
benzyl 2-[(3-phenoxybenzoyl)amino]acetate
CID 7980431
benzyl 2-[(5-nitrothiophene-2-carbonyl)amino]acetate
CID 26878197
benzyl 2-[(3,5-dimethoxybenzoyl)amino]acetate
CID 24643690
benzyl 2-(3,3-dimethylbutanoylamino)acetate
CID 78799807
ethyl 2-[(3-fluoro-4-nitrobenzoyl)amino]acetate
CID 62680737
(4-nitrophenyl)methyl 2-[(4-fluorobenzoyl)amino]acetate
CID 7877988
benzyl 2-[[4-(trifluoromethoxy)benzoyl]amino]acetate
CID 27898594

Frequently Asked Questions

What is the IUPAC name of benzyl 2-[(3-iodyl-4-nitrobenzoyl)amino]acetate?
The IUPAC name of benzyl 2-[(3-iodyl-4-nitrobenzoyl)amino]acetate (CID 86713123) is benzyl 2-[(3-iodyl-4-nitrobenzoyl)amino]acetate.
What is the SMILES notation for benzyl 2-[(3-iodyl-4-nitrobenzoyl)amino]acetate?
The canonical SMILES for benzyl 2-[(3-iodyl-4-nitrobenzoyl)amino]acetate is O=C(CNC(=O)c1ccc([N+](=O)[O-])c(I(=O)=O)c1)OCc1ccccc1.
What is the InChIKey of benzyl 2-[(3-iodyl-4-nitrobenzoyl)amino]acetate?
The InChIKey is QYJNMGSGZFCBBM-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H13IN2O7/c20-15(26-10-11-4-2-1-3-5-11)9-18-16(21)12-6-7-14(19(24)25)13(8-12)17(22)23/h1-8H,9-10H2,(H,18,21).
What are the key properties of benzyl 2-[(3-iodyl-4-nitrobenzoyl)amino]acetate?
benzyl 2-[(3-iodyl-4-nitrobenzoyl)amino]acetate has a molecular weight of 472.19 g/mol, XLogP of 2.43, 7 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for benzyl 2-[(3-iodyl-4-nitrobenzoyl)amino]acetate is sourced from PubChem (CID 86713123), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).