ethyl 2-[(3-nitrobenzoyl)amino]benzoate

C16H14N2O5 — CID 711484

IUPACethyl 2-[(3-nitrobenzoyl)amino]benzoate
SMILESCCOC(=O)c1ccccc1NC(=O)c1cccc([N+](=O)[O-])c1
InChIInChI=1S/C16H14N2O5/c1-2-23-16(20)13-8-3-4-9-14(13)17-15(19)11-6-5-7-12(10-11)18(21)22/h3-10H,2H2,1H3,(H,17,19)
InChIKeyDKAUIVVHDYMSIO-UHFFFAOYSA-N
MW314.30 g/mol
LogP3.02
Rot. Bonds5

About ethyl 2-[(3-nitrobenzoyl)amino]benzoate

ethyl 2-[(3-nitrobenzoyl)amino]benzoate (PubChem CID 711484) has the molecular formula C16H14N2O5 and a molecular weight of 314.30 g/mol. Its IUPAC name is ethyl 2-[(3-nitrobenzoyl)amino]benzoate.

Molecular Properties

Compound Nameethyl 2-[(3-nitrobenzoyl)amino]benzoate
PubChem CID711484
Molecular FormulaC16H14N2O5
Molecular Weight314.30 g/mol
Exact Mass314.09
IUPAC Nameethyl 2-[(3-nitrobenzoyl)amino]benzoate
SMILESCCOC(=O)c1ccccc1NC(=O)c1cccc([N+](=O)[O-])c1
InChIInChI=1S/C16H14N2O5/c1-2-23-16(20)13-8-3-4-9-14(13)17-15(19)11-6-5-7-12(10-11)18(21)22/h3-10H,2H2,1H3,(H,17,19)
InChIKeyDKAUIVVHDYMSIO-UHFFFAOYSA-N
XLogP3.02
TPSA98.54 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500314.30
LogP ≤ 53.02
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Related Compounds

Methyl n-acetylanthranilate
CID 17623
Ufenamate
CID 5632
2-(4-Nitroanilino)benzoic acid
CID 201986
Ethyl 4-acetamido-3-nitrobenzoate
CID 2826598
2-(4-Fluorobenzoylamino)benzoic acid methyl ester
CID 310557
5-Nitro-N-phenylanthranilic acid
CID 231061
Methyl 2-[(2-methyl-1-oxopropyl)amino]benzoate
CID 829361
2H-3,1-Benzoxazine-2,4(1H)-dione, 6-nitro-
CID 20821
Benzoic acid, 5-(acetylamino)-2-nitro-
CID 78076
Colfenamate
CID 198806
2-Fluorobenzyl 2-(acetylamino)benzoate
CID 1262491
(2-Oxo-1,2-dihydroquinolin-3-yl)methyl benzoate
CID 664207

Frequently Asked Questions

What is the IUPAC name of ethyl 2-[(3-nitrobenzoyl)amino]benzoate?
The IUPAC name of ethyl 2-[(3-nitrobenzoyl)amino]benzoate (CID 711484) is ethyl 2-[(3-nitrobenzoyl)amino]benzoate.
What is the SMILES notation for ethyl 2-[(3-nitrobenzoyl)amino]benzoate?
The canonical SMILES for ethyl 2-[(3-nitrobenzoyl)amino]benzoate is CCOC(=O)c1ccccc1NC(=O)c1cccc([N+](=O)[O-])c1.
What is the InChIKey of ethyl 2-[(3-nitrobenzoyl)amino]benzoate?
The InChIKey is DKAUIVVHDYMSIO-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H14N2O5/c1-2-23-16(20)13-8-3-4-9-14(13)17-15(19)11-6-5-7-12(10-11)18(21)22/h3-10H,2H2,1H3,(H,17,19).
What are the key properties of ethyl 2-[(3-nitrobenzoyl)amino]benzoate?
ethyl 2-[(3-nitrobenzoyl)amino]benzoate has a molecular weight of 314.30 g/mol, XLogP of 3.02, 5 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 2-[(3-nitrobenzoyl)amino]benzoate is sourced from PubChem (CID 711484), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).