ethyl 2-[ethyl-(2-iodo-5-nitrobenzoyl)amino]acetate

C13H15IN2O5 — CID 61073740

IUPACethyl 2-[ethyl-(2-iodo-5-nitrobenzoyl)amino]acetate
SMILESCCOC(=O)CN(CC)C(=O)c1cc([N+](=O)[O-])ccc1I
InChIInChI=1S/C13H15IN2O5/c1-3-15(8-12(17)21-4-2)13(18)10-7-9(16(19)20)5-6-11(10)14/h5-7H,3-4,8H2,1-2H3
InChIKeyIHCWKIDCIXCBLT-UHFFFAOYSA-N
MW406.18 g/mol
LogP2.22
Rot. Bonds6

About ethyl 2-[ethyl-(2-iodo-5-nitrobenzoyl)amino]acetate

ethyl 2-[ethyl-(2-iodo-5-nitrobenzoyl)amino]acetate (PubChem CID 61073740) has the molecular formula C13H15IN2O5 and a molecular weight of 406.18 g/mol. Its IUPAC name is ethyl 2-[ethyl-(2-iodo-5-nitrobenzoyl)amino]acetate.

Molecular Properties

Compound Nameethyl 2-[ethyl-(2-iodo-5-nitrobenzoyl)amino]acetate
PubChem CID61073740
Molecular FormulaC13H15IN2O5
Molecular Weight406.18 g/mol
Exact Mass406.00
IUPAC Nameethyl 2-[ethyl-(2-iodo-5-nitrobenzoyl)amino]acetate
SMILESCCOC(=O)CN(CC)C(=O)c1cc([N+](=O)[O-])ccc1I
InChIInChI=1S/C13H15IN2O5/c1-3-15(8-12(17)21-4-2)13(18)10-7-9(16(19)20)5-6-11(10)14/h5-7H,3-4,8H2,1-2H3
InChIKeyIHCWKIDCIXCBLT-UHFFFAOYSA-N
XLogP2.22
TPSA89.75 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500406.18
LogP ≤ 52.22
H-Bond Donors ≤ 50
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-iodo-5-nitro-N,N-dipropylbenzamide
CID 43317576
N-ethyl-2-iodo-5-nitro-N-prop-2-enylbenzamide
CID 78983279
ethyl 2-iodo-5-nitrobenzoate;2-iodo-5-nitrobenzoic acid
CID 158664994
ethyl 3-[cyclopropylmethyl-(2-iodo-4-nitrobenzoyl)amino]propanoate
CID 60619891
1-(2-iodo-5-nitrophenyl)propan-1-one
CID 118824443
ethyl 2-[ethyl-[1-(3-nitrophenyl)pyrazole-3-carbonyl]amino]acetate
CID 78902101
N-(2-cyanoethyl)-2-iodo-N-(2-methoxyethyl)-5-nitrobenzamide
CID 63286091
ethyl 1-(2-iodo-5-nitrobenzoyl)piperidine-4-carboxylate
CID 39715932
2-amino-N-butyl-N-ethyl-5-nitrobenzamide
CID 62072954
N-(2,2-difluoroethyl)-2-iodo-N-methyl-5-nitrobenzamide
CID 115611523
N-butan-2-yl-2-iodo-N-(2-methoxyethyl)-5-nitrobenzamide
CID 60793265
ethyl 2-[ethyl-(5-fluoro-2-methylbenzoyl)amino]acetate
CID 61073584

Frequently Asked Questions

What is the IUPAC name of ethyl 2-[ethyl-(2-iodo-5-nitrobenzoyl)amino]acetate?
The IUPAC name of ethyl 2-[ethyl-(2-iodo-5-nitrobenzoyl)amino]acetate (CID 61073740) is ethyl 2-[ethyl-(2-iodo-5-nitrobenzoyl)amino]acetate.
What is the SMILES notation for ethyl 2-[ethyl-(2-iodo-5-nitrobenzoyl)amino]acetate?
The canonical SMILES for ethyl 2-[ethyl-(2-iodo-5-nitrobenzoyl)amino]acetate is CCOC(=O)CN(CC)C(=O)c1cc([N+](=O)[O-])ccc1I.
What is the InChIKey of ethyl 2-[ethyl-(2-iodo-5-nitrobenzoyl)amino]acetate?
The InChIKey is IHCWKIDCIXCBLT-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H15IN2O5/c1-3-15(8-12(17)21-4-2)13(18)10-7-9(16(19)20)5-6-11(10)14/h5-7H,3-4,8H2,1-2H3.
What are the key properties of ethyl 2-[ethyl-(2-iodo-5-nitrobenzoyl)amino]acetate?
ethyl 2-[ethyl-(2-iodo-5-nitrobenzoyl)amino]acetate has a molecular weight of 406.18 g/mol, XLogP of 2.22, 6 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 2-[ethyl-(2-iodo-5-nitrobenzoyl)amino]acetate is sourced from PubChem (CID 61073740), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).