propan-2-yl 3-[(3-nitrobenzoyl)amino]benzoate

C17H16N2O5 — CID 23849037

IUPACpropan-2-yl 3-[(3-nitrobenzoyl)amino]benzoate
SMILESCC(C)OC(=O)c1cccc(NC(=O)c2cccc([N+](=O)[O-])c2)c1
InChIInChI=1S/C17H16N2O5/c1-11(2)24-17(21)13-6-3-7-14(9-13)18-16(20)12-5-4-8-15(10-12)19(22)23/h3-11H,1-2H3,(H,18,20)
InChIKeyZMJYHNLDAAGNHC-UHFFFAOYSA-N
MW328.32 g/mol
LogP3.41
Rot. Bonds5

About propan-2-yl 3-[(3-nitrobenzoyl)amino]benzoate

propan-2-yl 3-[(3-nitrobenzoyl)amino]benzoate (PubChem CID 23849037) has the molecular formula C17H16N2O5 and a molecular weight of 328.32 g/mol. Its IUPAC name is propan-2-yl 3-[(3-nitrobenzoyl)amino]benzoate.

Molecular Properties

Compound Namepropan-2-yl 3-[(3-nitrobenzoyl)amino]benzoate
PubChem CID23849037
Molecular FormulaC17H16N2O5
Molecular Weight328.32 g/mol
Exact Mass328.11
IUPAC Namepropan-2-yl 3-[(3-nitrobenzoyl)amino]benzoate
SMILESCC(C)OC(=O)c1cccc(NC(=O)c2cccc([N+](=O)[O-])c2)c1
InChIInChI=1S/C17H16N2O5/c1-11(2)24-17(21)13-6-3-7-14(9-13)18-16(20)12-5-4-8-15(10-12)19(22)23/h3-11H,1-2H3,(H,18,20)
InChIKeyZMJYHNLDAAGNHC-UHFFFAOYSA-N
XLogP3.41
TPSA98.54 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds5
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

3-nitro-N-[3-[(3-nitrobenzoyl)amino]phenyl]benzamide;hydrate
CID 45052608
3-[(3-nitrobenzoyl)amino]benzamide
CID 25431511
3-[(3-nitrobenzoyl)amino]benzoic acid;hydrochloride
CID 67278750
3-[(3-nitrobenzoyl)amino]-N-[(1S)-1-phenylethyl]benzamide
CID 40740169
3-[(4-nitrobenzoyl)amino]-N-(3-nitrophenyl)benzamide
CID 17259456
N-(3-nitrophenyl)-3-(propan-2-ylsulfonylamino)benzamide
CID 13321986
propan-2-yl 3-[[2-[[4-ethyl-5-[[(3-nitrobenzoyl)amino]methyl]-1,2,4-triazol-3-yl]sulfanyl]acetyl]amino]benzoate
CID 126132030
N-(3-anilinophenyl)-3-nitrobenzamide
CID 78799022
N-(3-methoxypropyl)-3-[(3-nitrobenzoyl)amino]benzamide
CID 26160071
N-[3-[1-(4-methylphenyl)-1-oxopropan-2-yl]oxyphenyl]-3-nitrobenzamide
CID 3888570
N-(3,5-dimethylphenyl)-3-nitrobenzamide
CID 710720
N-(3,4-dimethoxyphenyl)-3-nitrobenzamide
CID 822743

Frequently Asked Questions

What is the IUPAC name of propan-2-yl 3-[(3-nitrobenzoyl)amino]benzoate?
The IUPAC name of propan-2-yl 3-[(3-nitrobenzoyl)amino]benzoate (CID 23849037) is propan-2-yl 3-[(3-nitrobenzoyl)amino]benzoate.
What is the SMILES notation for propan-2-yl 3-[(3-nitrobenzoyl)amino]benzoate?
The canonical SMILES for propan-2-yl 3-[(3-nitrobenzoyl)amino]benzoate is CC(C)OC(=O)c1cccc(NC(=O)c2cccc([N+](=O)[O-])c2)c1.
What is the InChIKey of propan-2-yl 3-[(3-nitrobenzoyl)amino]benzoate?
The InChIKey is ZMJYHNLDAAGNHC-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H16N2O5/c1-11(2)24-17(21)13-6-3-7-14(9-13)18-16(20)12-5-4-8-15(10-12)19(22)23/h3-11H,1-2H3,(H,18,20).
What are the key properties of propan-2-yl 3-[(3-nitrobenzoyl)amino]benzoate?
propan-2-yl 3-[(3-nitrobenzoyl)amino]benzoate has a molecular weight of 328.32 g/mol, XLogP of 3.41, 5 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for propan-2-yl 3-[(3-nitrobenzoyl)amino]benzoate is sourced from PubChem (CID 23849037), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).