[(2R)-1-(2-methoxy-4-nitroanilino)-1-oxopropan-2-yl] 1H-indazole-3-carboxylate

C18H16N4O6 — CID 7956503

IUPAC[(2R)-1-(2-methoxy-4-nitroanilino)-1-oxopropan-2-yl] 1H-indazole-3-carboxylate
SMILESCOc1cc([N+](=O)[O-])ccc1NC(=O)[C@@H](C)OC(=O)c1n[nH]c2ccccc12
InChIInChI=1S/C18H16N4O6/c1-10(28-18(24)16-12-5-3-4-6-13(12)20-21-16)17(23)19-14-8-7-11(22(25)26)9-15(14)27-2/h3-10H,1-2H3,(H,19,23)(H,20,21)/t10-/m1/s1
InChIKeySIIAAJWSOZABIQ-SNVBAGLBSA-N
MW384.35 g/mol
LogP2.66
Rot. Bonds6

About [(2R)-1-(2-methoxy-4-nitroanilino)-1-oxopropan-2-yl] 1H-indazole-3-carboxylate

[(2R)-1-(2-methoxy-4-nitroanilino)-1-oxopropan-2-yl] 1H-indazole-3-carboxylate (PubChem CID 7956503) has the molecular formula C18H16N4O6 and a molecular weight of 384.35 g/mol. Its IUPAC name is [(2R)-1-(2-methoxy-4-nitroanilino)-1-oxopropan-2-yl] 1H-indazole-3-carboxylate.

Molecular Properties

Compound Name[(2R)-1-(2-methoxy-4-nitroanilino)-1-oxopropan-2-yl] 1H-indazole-3-carboxylate
PubChem CID7956503
Molecular FormulaC18H16N4O6
Molecular Weight384.35 g/mol
Exact Mass384.11
IUPAC Name[(2R)-1-(2-methoxy-4-nitroanilino)-1-oxopropan-2-yl] 1H-indazole-3-carboxylate
SMILESCOc1cc([N+](=O)[O-])ccc1NC(=O)[C@@H](C)OC(=O)c1n[nH]c2ccccc12
InChIInChI=1S/C18H16N4O6/c1-10(28-18(24)16-12-5-3-4-6-13(12)20-21-16)17(23)19-14-8-7-11(22(25)26)9-15(14)27-2/h3-10H,1-2H3,(H,19,23)(H,20,21)/t10-/m1/s1
InChIKeySIIAAJWSOZABIQ-SNVBAGLBSA-N
XLogP2.66
TPSA136.45 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500384.35
LogP ≤ 52.66
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

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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Launch Full Analysis

Related Compounds

[1-(4-methoxy-2-nitroanilino)-1-oxopropan-2-yl] 1H-indazole-3-carboxylate
CID 55416792
[(2S)-1-(2-nitroanilino)-1-oxopropan-2-yl] 1H-indazole-3-carboxylate
CID 7372635
[1-(2-methoxy-4-nitroanilino)-1-oxopropan-2-yl] benzoate
CID 17425338
[(2S)-1-(2-methoxy-4-nitroanilino)-1-oxopropan-2-yl] 2-(1H-indol-3-yl)acetate
CID 7960237
[(2R)-1-(2-methoxy-4-nitroanilino)-1-oxopropan-2-yl] 3-aminopyrazine-2-carboxylate
CID 39965197
[(2S)-1-(2-methoxy-4-nitroanilino)-1-oxopropan-2-yl] thiophene-2-carboxylate
CID 8631546
[(2R)-1-(2-methoxy-4-nitroanilino)-1-oxopropan-2-yl] 2-fluorobenzoate
CID 7864213
[(2S)-1-(2-methoxy-4-nitroanilino)-1-oxopropan-2-yl] 3,4-dimethoxybenzoate
CID 7995141
[(2R)-1-(2-methoxy-4-nitroanilino)-1-oxopropan-2-yl] 2-naphthalen-1-ylacetate
CID 7782860
[(2S)-1-(2-methoxy-4-nitroanilino)-1-oxopropan-2-yl] 2-methoxyacetate
CID 8018796
[(2R)-1-(2-methoxy-4-nitroanilino)-1-oxopropan-2-yl] 3,4-dimethylbenzoate
CID 8708857
[(2R)-1-anilino-1-oxopropan-2-yl] 1H-indazole-3-carboxylate
CID 2630767

Frequently Asked Questions

What is the IUPAC name of [(2R)-1-(2-methoxy-4-nitroanilino)-1-oxopropan-2-yl] 1H-indazole-3-carboxylate?
The IUPAC name of [(2R)-1-(2-methoxy-4-nitroanilino)-1-oxopropan-2-yl] 1H-indazole-3-carboxylate (CID 7956503) is [(2R)-1-(2-methoxy-4-nitroanilino)-1-oxopropan-2-yl] 1H-indazole-3-carboxylate.
What is the SMILES notation for [(2R)-1-(2-methoxy-4-nitroanilino)-1-oxopropan-2-yl] 1H-indazole-3-carboxylate?
The canonical SMILES for [(2R)-1-(2-methoxy-4-nitroanilino)-1-oxopropan-2-yl] 1H-indazole-3-carboxylate is COc1cc([N+](=O)[O-])ccc1NC(=O)[C@@H](C)OC(=O)c1n[nH]c2ccccc12.
What is the InChIKey of [(2R)-1-(2-methoxy-4-nitroanilino)-1-oxopropan-2-yl] 1H-indazole-3-carboxylate?
The InChIKey is SIIAAJWSOZABIQ-SNVBAGLBSA-N. The full InChI is InChI=1S/C18H16N4O6/c1-10(28-18(24)16-12-5-3-4-6-13(12)20-21-16)17(23)19-14-8-7-11(22(25)26)9-15(14)27-2/h3-10H,1-2H3,(H,19,23)(H,20,21)/t10-/m1/s1.
What are the key properties of [(2R)-1-(2-methoxy-4-nitroanilino)-1-oxopropan-2-yl] 1H-indazole-3-carboxylate?
[(2R)-1-(2-methoxy-4-nitroanilino)-1-oxopropan-2-yl] 1H-indazole-3-carboxylate has a molecular weight of 384.35 g/mol, XLogP of 2.66, 6 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for [(2R)-1-(2-methoxy-4-nitroanilino)-1-oxopropan-2-yl] 1H-indazole-3-carboxylate is sourced from PubChem (CID 7956503), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).