[2-(4-carbamoylanilino)-2-oxoethyl] 4-nitrobenzoate

C16H13N3O6 — CID 2437983

IUPAC[2-(4-carbamoylanilino)-2-oxoethyl] 4-nitrobenzoate
SMILESNC(=O)c1ccc(NC(=O)COC(=O)c2ccc([N+](=O)[O-])cc2)cc1
InChIInChI=1S/C16H13N3O6/c17-15(21)10-1-5-12(6-2-10)18-14(20)9-25-16(22)11-3-7-13(8-4-11)19(23)24/h1-8H,9H2,(H2,17,21)(H,18,20)
InChIKeyQCGSFBKHRPBKMO-UHFFFAOYSA-N
MW343.30 g/mol
LogP1.49
Rot. Bonds6

About [2-(4-carbamoylanilino)-2-oxoethyl] 4-nitrobenzoate

[2-(4-carbamoylanilino)-2-oxoethyl] 4-nitrobenzoate (PubChem CID 2437983) has the molecular formula C16H13N3O6 and a molecular weight of 343.30 g/mol. Its IUPAC name is [2-(4-carbamoylanilino)-2-oxoethyl] 4-nitrobenzoate.

Molecular Properties

Compound Name[2-(4-carbamoylanilino)-2-oxoethyl] 4-nitrobenzoate
PubChem CID2437983
Molecular FormulaC16H13N3O6
Molecular Weight343.30 g/mol
Exact Mass343.08
IUPAC Name[2-(4-carbamoylanilino)-2-oxoethyl] 4-nitrobenzoate
SMILESNC(=O)c1ccc(NC(=O)COC(=O)c2ccc([N+](=O)[O-])cc2)cc1
InChIInChI=1S/C16H13N3O6/c17-15(21)10-1-5-12(6-2-10)18-14(20)9-25-16(22)11-3-7-13(8-4-11)19(23)24/h1-8H,9H2,(H2,17,21)(H,18,20)
InChIKeyQCGSFBKHRPBKMO-UHFFFAOYSA-N
XLogP1.49
TPSA141.63 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500343.30
LogP ≤ 51.49
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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
Ethyl 4-[(2-methylbenzoyl)amino]benzoate
CID 689910
N-Acetylprocaine
CID 151400
Ethyl {4-[(3-nitrobenzoyl)amino]phenyl}acetate
CID 973393
Propyl 4-[(2-nitrobenzoyl)amino]benzoate
CID 2164898
N-[2-(Benzoyloxy)ethyl]-4-nitrobenzamide
CID 2245599
[2-(Cyclopropylamino)-2-oxoethyl] 3-methyl-4-nitrobenzoate
CID 2356448
[2-(Cycloheptylamino)-2-oxoethyl] 4-(dimethylamino)benzoate
CID 2370496
[2-(4-Morpholin-4-ylanilino)-2-oxoethyl] 4-acetamidobenzoate
CID 2371360
[2-(4-Acetylanilino)-2-oxoethyl] 2,4-difluorobenzoate
CID 2386868

Frequently Asked Questions

What is the IUPAC name of [2-(4-carbamoylanilino)-2-oxoethyl] 4-nitrobenzoate?
The IUPAC name of [2-(4-carbamoylanilino)-2-oxoethyl] 4-nitrobenzoate (CID 2437983) is [2-(4-carbamoylanilino)-2-oxoethyl] 4-nitrobenzoate.
What is the SMILES notation for [2-(4-carbamoylanilino)-2-oxoethyl] 4-nitrobenzoate?
The canonical SMILES for [2-(4-carbamoylanilino)-2-oxoethyl] 4-nitrobenzoate is NC(=O)c1ccc(NC(=O)COC(=O)c2ccc([N+](=O)[O-])cc2)cc1.
What is the InChIKey of [2-(4-carbamoylanilino)-2-oxoethyl] 4-nitrobenzoate?
The InChIKey is QCGSFBKHRPBKMO-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H13N3O6/c17-15(21)10-1-5-12(6-2-10)18-14(20)9-25-16(22)11-3-7-13(8-4-11)19(23)24/h1-8H,9H2,(H2,17,21)(H,18,20).
What are the key properties of [2-(4-carbamoylanilino)-2-oxoethyl] 4-nitrobenzoate?
[2-(4-carbamoylanilino)-2-oxoethyl] 4-nitrobenzoate has a molecular weight of 343.30 g/mol, XLogP of 1.49, 6 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for [2-(4-carbamoylanilino)-2-oxoethyl] 4-nitrobenzoate is sourced from PubChem (CID 2437983), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).