propyl 4-[(2-nitrobenzoyl)amino]benzoate

C17H16N2O5 — CID 2164898

IUPACpropyl 4-[(2-nitrobenzoyl)amino]benzoate
SMILESCCCOC(=O)c1ccc(NC(=O)c2ccccc2[N+](=O)[O-])cc1
InChIInChI=1S/C17H16N2O5/c1-2-11-24-17(21)12-7-9-13(10-8-12)18-16(20)14-5-3-4-6-15(14)19(22)23/h3-10H,2,11H2,1H3,(H,18,20)
InChIKeyZABJJVACMOYEEP-UHFFFAOYSA-N
MW328.32 g/mol
LogP3.41
Rot. Bonds6

About propyl 4-[(2-nitrobenzoyl)amino]benzoate

propyl 4-[(2-nitrobenzoyl)amino]benzoate (PubChem CID 2164898) has the molecular formula C17H16N2O5 and a molecular weight of 328.32 g/mol. Its IUPAC name is propyl 4-[(2-nitrobenzoyl)amino]benzoate.

Molecular Properties

Compound Namepropyl 4-[(2-nitrobenzoyl)amino]benzoate
PubChem CID2164898
Molecular FormulaC17H16N2O5
Molecular Weight328.32 g/mol
Exact Mass328.11
IUPAC Namepropyl 4-[(2-nitrobenzoyl)amino]benzoate
SMILESCCCOC(=O)c1ccc(NC(=O)c2ccccc2[N+](=O)[O-])cc1
InChIInChI=1S/C17H16N2O5/c1-2-11-24-17(21)12-7-9-13(10-8-12)18-16(20)14-5-3-4-6-15(14)19(22)23/h3-10H,2,11H2,1H3,(H,18,20)
InChIKeyZABJJVACMOYEEP-UHFFFAOYSA-N
XLogP3.41
TPSA98.54 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500328.32
LogP ≤ 53.41
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

Ethyl 4-(benzoylamino)benzoate
CID 12914
Ethyl 4-acetamido-3-nitrobenzoate
CID 2826598
4-Phenylacetylamino-benzoic acid methyl ester
CID 669121
Methyl 4-[(3-methylbenzoyl)amino]benzoate
CID 759219
Ethyl 4-(4-(dimethylamino)benzylamino)benzoate
CID 3243284
Ethyl 4-[(2-methylbenzoyl)amino]benzoate
CID 689910
Butyl 4-acetamidobenzoate
CID 2298826
2-Fluorobenzyl 2-(acetylamino)benzoate
CID 1262491
2-methyl-N-[4-(4-oxo-3,1-benzoxazin-2-yl)phenyl]propanamide
CID 704820
Acetamide, N-[4-(4-oxo-4H-3,1-benzoxazin-2-yl)phenyl]-
CID 1097045
Methyl 2-(3-phenylpropanoylamino)benzoate
CID 903133
4-Nitro-isatoic anhydride
CID 282089

Frequently Asked Questions

What is the IUPAC name of propyl 4-[(2-nitrobenzoyl)amino]benzoate?
The IUPAC name of propyl 4-[(2-nitrobenzoyl)amino]benzoate (CID 2164898) is propyl 4-[(2-nitrobenzoyl)amino]benzoate.
What is the SMILES notation for propyl 4-[(2-nitrobenzoyl)amino]benzoate?
The canonical SMILES for propyl 4-[(2-nitrobenzoyl)amino]benzoate is CCCOC(=O)c1ccc(NC(=O)c2ccccc2[N+](=O)[O-])cc1.
What is the InChIKey of propyl 4-[(2-nitrobenzoyl)amino]benzoate?
The InChIKey is ZABJJVACMOYEEP-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H16N2O5/c1-2-11-24-17(21)12-7-9-13(10-8-12)18-16(20)14-5-3-4-6-15(14)19(22)23/h3-10H,2,11H2,1H3,(H,18,20).
What are the key properties of propyl 4-[(2-nitrobenzoyl)amino]benzoate?
propyl 4-[(2-nitrobenzoyl)amino]benzoate has a molecular weight of 328.32 g/mol, XLogP of 3.41, 6 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for propyl 4-[(2-nitrobenzoyl)amino]benzoate is sourced from PubChem (CID 2164898), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).