methyl 3-[(2-iodo-5-nitrobenzoyl)amino]-2-methylbenzoate

C16H13IN2O5 — CID 78904302

IUPACmethyl 3-[(2-iodo-5-nitrobenzoyl)amino]-2-methylbenzoate
SMILESCOC(=O)c1cccc(NC(=O)c2cc([N+](=O)[O-])ccc2I)c1C
InChIInChI=1S/C16H13IN2O5/c1-9-11(16(21)24-2)4-3-5-14(9)18-15(20)12-8-10(19(22)23)6-7-13(12)17/h3-8H,1-2H3,(H,18,20)
InChIKeyDWXONAPNCUGSGL-UHFFFAOYSA-N
MW440.19 g/mol
LogP3.55
Rot. Bonds4

About methyl 3-[(2-iodo-5-nitrobenzoyl)amino]-2-methylbenzoate

methyl 3-[(2-iodo-5-nitrobenzoyl)amino]-2-methylbenzoate (PubChem CID 78904302) has the molecular formula C16H13IN2O5 and a molecular weight of 440.19 g/mol. Its IUPAC name is methyl 3-[(2-iodo-5-nitrobenzoyl)amino]-2-methylbenzoate.

Molecular Properties

Compound Namemethyl 3-[(2-iodo-5-nitrobenzoyl)amino]-2-methylbenzoate
PubChem CID78904302
Molecular FormulaC16H13IN2O5
Molecular Weight440.19 g/mol
Exact Mass439.99
IUPAC Namemethyl 3-[(2-iodo-5-nitrobenzoyl)amino]-2-methylbenzoate
SMILESCOC(=O)c1cccc(NC(=O)c2cc([N+](=O)[O-])ccc2I)c1C
InChIInChI=1S/C16H13IN2O5/c1-9-11(16(21)24-2)4-3-5-14(9)18-15(20)12-8-10(19(22)23)6-7-13(12)17/h3-8H,1-2H3,(H,18,20)
InChIKeyDWXONAPNCUGSGL-UHFFFAOYSA-N
XLogP3.55
TPSA98.54 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500440.19
LogP ≤ 53.55
H-Bond Donors ≤ 51
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-(3-nitrophenyl)benzamide
CID 38925983
2-chloro-N-(3-chloro-2-methylphenyl)-5-nitrobenzamide
CID 2323396
N-(3-acetamidophenyl)-2-iodo-5-nitrobenzamide
CID 38887087
N-(2-cyanophenyl)-2-iodo-5-nitrobenzamide
CID 43377432
N-[3-chloro-2-(dimethylamino)phenyl]-2-iodo-5-nitrobenzamide
CID 55762753
methyl 2-[(2-hydroxy-4-nitrophenyl)carbamoyl]benzoate
CID 108798714
3-[(2-chloro-4-nitrobenzoyl)amino]-2-methylbenzoic acid
CID 28671552
N-(2-chloro-6-methylphenyl)-2-iodo-5-nitrobenzamide
CID 66255521
N-(5-fluoro-2-methylphenyl)-2-iodo-5-nitrobenzamide
CID 38898747
N-(2,4-dinitrophenyl)-2-methyl-3-nitrobenzamide
CID 4674199
2-iodo-N-(4-methyl-3-pyridinyl)-5-nitrobenzamide
CID 63327531
N-(3,4-dimethyl-1,2-oxazol-5-yl)-2-iodo-5-nitrobenzamide
CID 65486427

Frequently Asked Questions

What is the IUPAC name of methyl 3-[(2-iodo-5-nitrobenzoyl)amino]-2-methylbenzoate?
The IUPAC name of methyl 3-[(2-iodo-5-nitrobenzoyl)amino]-2-methylbenzoate (CID 78904302) is methyl 3-[(2-iodo-5-nitrobenzoyl)amino]-2-methylbenzoate.
What is the SMILES notation for methyl 3-[(2-iodo-5-nitrobenzoyl)amino]-2-methylbenzoate?
The canonical SMILES for methyl 3-[(2-iodo-5-nitrobenzoyl)amino]-2-methylbenzoate is COC(=O)c1cccc(NC(=O)c2cc([N+](=O)[O-])ccc2I)c1C.
What is the InChIKey of methyl 3-[(2-iodo-5-nitrobenzoyl)amino]-2-methylbenzoate?
The InChIKey is DWXONAPNCUGSGL-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H13IN2O5/c1-9-11(16(21)24-2)4-3-5-14(9)18-15(20)12-8-10(19(22)23)6-7-13(12)17/h3-8H,1-2H3,(H,18,20).
What are the key properties of methyl 3-[(2-iodo-5-nitrobenzoyl)amino]-2-methylbenzoate?
methyl 3-[(2-iodo-5-nitrobenzoyl)amino]-2-methylbenzoate has a molecular weight of 440.19 g/mol, XLogP of 3.55, 4 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 3-[(2-iodo-5-nitrobenzoyl)amino]-2-methylbenzoate is sourced from PubChem (CID 78904302), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).