[1-(2-nitroanilino)-1-oxopropan-2-yl] 4-(tetrazol-1-yl)benzoate

C17H14N6O5 — CID 25162264

IUPAC[1-(2-nitroanilino)-1-oxopropan-2-yl] 4-(tetrazol-1-yl)benzoate
SMILESCC(OC(=O)c1ccc(-n2cnnn2)cc1)C(=O)Nc1ccccc1[N+](=O)[O-]
InChIInChI=1S/C17H14N6O5/c1-11(16(24)19-14-4-2-3-5-15(14)23(26)27)28-17(25)12-6-8-13(9-7-12)22-10-18-20-21-22/h2-11H,1H3,(H,19,24)
InChIKeyIVEMQEMACHGKLM-UHFFFAOYSA-N
MW382.34 g/mol
LogP1.75
Rot. Bonds6

About [1-(2-nitroanilino)-1-oxopropan-2-yl] 4-(tetrazol-1-yl)benzoate

[1-(2-nitroanilino)-1-oxopropan-2-yl] 4-(tetrazol-1-yl)benzoate (PubChem CID 25162264) has the molecular formula C17H14N6O5 and a molecular weight of 382.34 g/mol. Its IUPAC name is [1-(2-nitroanilino)-1-oxopropan-2-yl] 4-(tetrazol-1-yl)benzoate.

Molecular Properties

Compound Name[1-(2-nitroanilino)-1-oxopropan-2-yl] 4-(tetrazol-1-yl)benzoate
PubChem CID25162264
Molecular FormulaC17H14N6O5
Molecular Weight382.34 g/mol
Exact Mass382.10
IUPAC Name[1-(2-nitroanilino)-1-oxopropan-2-yl] 4-(tetrazol-1-yl)benzoate
SMILESCC(OC(=O)c1ccc(-n2cnnn2)cc1)C(=O)Nc1ccccc1[N+](=O)[O-]
InChIInChI=1S/C17H14N6O5/c1-11(16(24)19-14-4-2-3-5-15(14)23(26)27)28-17(25)12-6-8-13(9-7-12)22-10-18-20-21-22/h2-11H,1H3,(H,19,24)
InChIKeyIVEMQEMACHGKLM-UHFFFAOYSA-N
XLogP1.75
TPSA142.14 Ų
H-Bond Donors1
H-Bond Acceptors9
Rotatable Bonds6
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500382.34
LogP ≤ 51.75
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 109

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

[2-(Naphthalen-2-ylamino)-2-oxoethyl] 4-(tetrazol-1-yl)benzoate
CID 2535914
Propan-2-yl 4-[[3-(tetrazol-1-yl)benzoyl]amino]benzoate
CID 9503432
[1-(3-Acetylanilino)-1-oxopropan-2-yl] 4-(tetrazol-1-yl)benzoate
CID 16615029
[1-(2-Fluoroanilino)-1-oxopropan-2-yl] 4-(tetrazol-1-yl)benzoate
CID 25162093
[2-Oxo-2-[(3-oxo-1-phenylbutan-2-yl)amino]ethyl] 4-(tetrazol-1-yl)benzoate
CID 4831935
[1-(4-Fluoroanilino)-1-oxopropan-2-yl] 3-(tetrazol-1-yl)benzoate
CID 18081043
[2-(4-Methoxy-2-nitroanilino)-2-oxoethyl] 4-(tetrazol-1-yl)benzoate
CID 4853358
[1-(Benzylamino)-1-oxopropan-2-yl] 4-(tetrazol-1-yl)benzoate
CID 16276855
[1-(4-Acetamidoanilino)-1-oxopropan-2-yl] 4-(tetrazol-1-yl)benzoate
CID 24671758
[1-(4-Ethylanilino)-1-oxopropan-2-yl] 4-(tetrazol-1-yl)benzoate
CID 24978796
[1-(N-methylanilino)-1-oxopropan-2-yl] 4-(tetrazol-1-yl)benzoate
CID 25102523
[1-(2-Fluoroanilino)-1-oxopropan-2-yl] 3-(tetrazol-1-yl)benzoate
CID 16276901

Frequently Asked Questions

What is the IUPAC name of [1-(2-nitroanilino)-1-oxopropan-2-yl] 4-(tetrazol-1-yl)benzoate?
The IUPAC name of [1-(2-nitroanilino)-1-oxopropan-2-yl] 4-(tetrazol-1-yl)benzoate (CID 25162264) is [1-(2-nitroanilino)-1-oxopropan-2-yl] 4-(tetrazol-1-yl)benzoate.
What is the SMILES notation for [1-(2-nitroanilino)-1-oxopropan-2-yl] 4-(tetrazol-1-yl)benzoate?
The canonical SMILES for [1-(2-nitroanilino)-1-oxopropan-2-yl] 4-(tetrazol-1-yl)benzoate is CC(OC(=O)c1ccc(-n2cnnn2)cc1)C(=O)Nc1ccccc1[N+](=O)[O-].
What is the InChIKey of [1-(2-nitroanilino)-1-oxopropan-2-yl] 4-(tetrazol-1-yl)benzoate?
The InChIKey is IVEMQEMACHGKLM-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H14N6O5/c1-11(16(24)19-14-4-2-3-5-15(14)23(26)27)28-17(25)12-6-8-13(9-7-12)22-10-18-20-21-22/h2-11H,1H3,(H,19,24).
What are the key properties of [1-(2-nitroanilino)-1-oxopropan-2-yl] 4-(tetrazol-1-yl)benzoate?
[1-(2-nitroanilino)-1-oxopropan-2-yl] 4-(tetrazol-1-yl)benzoate has a molecular weight of 382.34 g/mol, XLogP of 1.75, 6 rotatable bonds, 1 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for [1-(2-nitroanilino)-1-oxopropan-2-yl] 4-(tetrazol-1-yl)benzoate is sourced from PubChem (CID 25162264), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).