[1-(3-chloro-4-cyanoanilino)-1-oxopropan-2-yl] 5-nitrofuran-2-carboxylate

C15H10ClN3O6 — CID 55417911

IUPAC[1-(3-chloro-4-cyanoanilino)-1-oxopropan-2-yl] 5-nitrofuran-2-carboxylate
SMILESCC(OC(=O)c1ccc([N+](=O)[O-])o1)C(=O)Nc1ccc(C#N)c(Cl)c1
InChIInChI=1S/C15H10ClN3O6/c1-8(24-15(21)12-4-5-13(25-12)19(22)23)14(20)18-10-3-2-9(7-17)11(16)6-10/h2-6,8H,1H3,(H,18,20)
InChIKeyNHFCMUPUSODPOY-UHFFFAOYSA-N
MW363.71 g/mol
LogP2.90
Rot. Bonds5

About [1-(3-chloro-4-cyanoanilino)-1-oxopropan-2-yl] 5-nitrofuran-2-carboxylate

[1-(3-chloro-4-cyanoanilino)-1-oxopropan-2-yl] 5-nitrofuran-2-carboxylate (PubChem CID 55417911) has the molecular formula C15H10ClN3O6 and a molecular weight of 363.71 g/mol. Its IUPAC name is [1-(3-chloro-4-cyanoanilino)-1-oxopropan-2-yl] 5-nitrofuran-2-carboxylate.

Molecular Properties

Compound Name[1-(3-chloro-4-cyanoanilino)-1-oxopropan-2-yl] 5-nitrofuran-2-carboxylate
PubChem CID55417911
Molecular FormulaC15H10ClN3O6
Molecular Weight363.71 g/mol
Exact Mass363.03
IUPAC Name[1-(3-chloro-4-cyanoanilino)-1-oxopropan-2-yl] 5-nitrofuran-2-carboxylate
SMILESCC(OC(=O)c1ccc([N+](=O)[O-])o1)C(=O)Nc1ccc(C#N)c(Cl)c1
InChIInChI=1S/C15H10ClN3O6/c1-8(24-15(21)12-4-5-13(25-12)19(22)23)14(20)18-10-3-2-9(7-17)11(16)6-10/h2-6,8H,1H3,(H,18,20)
InChIKeyNHFCMUPUSODPOY-UHFFFAOYSA-N
XLogP2.90
TPSA135.47 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500363.71
LogP ≤ 52.90
H-Bond Donors ≤ 51
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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Related Compounds

[1-(3-cyanoanilino)-1-oxopropan-2-yl] 5-nitrofuran-2-carboxylate
CID 46789981
[1-(4-acetamidoanilino)-1-oxopropan-2-yl] 5-nitrofuran-2-carboxylate
CID 23824731
[1-(3,4-dimethoxyanilino)-1-oxopropan-2-yl] 5-nitrofuran-2-carboxylate
CID 55417910
[1-(3-chloro-4-cyanoanilino)-1-oxopropan-2-yl] 4-(methylamino)-3-nitrobenzoate
CID 46623863
[(2R)-1-(3-methoxyanilino)-1-oxopropan-2-yl] 5-nitrofuran-2-carboxylate
CID 9454906
[(2S)-1-(3-chloro-4-cyanoanilino)-1-oxopropan-2-yl] furan-3-carboxylate
CID 26985754
[(2S)-1-(2-chloro-4-fluoroanilino)-1-oxopropan-2-yl] 5-nitrofuran-2-carboxylate
CID 2619840
[(2R)-1-[2-chloro-5-(trifluoromethyl)anilino]-1-oxopropan-2-yl] 5-nitrofuran-2-carboxylate
CID 7967501
[(1R)-2-(3-chloro-4-methoxyanilino)-2-oxo-1-phenylethyl] 5-nitrofuran-2-carboxylate
CID 2411199
[(2S)-1-[[(1S)-1-(2,4-dichlorophenyl)ethyl]amino]-1-oxopropan-2-yl] 5-nitrofuran-2-carboxylate
CID 9454967
[(2R)-1-(3-chloro-4-cyanoanilino)-1-oxopropan-2-yl] 5-fluoro-3-methyl-1-benzofuran-2-carboxylate
CID 8950844
[1-(3-chloro-4-cyanoanilino)-1-oxopropan-2-yl] 2-hydroxy-4-methoxybenzoate
CID 55418301

Frequently Asked Questions

What is the IUPAC name of [1-(3-chloro-4-cyanoanilino)-1-oxopropan-2-yl] 5-nitrofuran-2-carboxylate?
The IUPAC name of [1-(3-chloro-4-cyanoanilino)-1-oxopropan-2-yl] 5-nitrofuran-2-carboxylate (CID 55417911) is [1-(3-chloro-4-cyanoanilino)-1-oxopropan-2-yl] 5-nitrofuran-2-carboxylate.
What is the SMILES notation for [1-(3-chloro-4-cyanoanilino)-1-oxopropan-2-yl] 5-nitrofuran-2-carboxylate?
The canonical SMILES for [1-(3-chloro-4-cyanoanilino)-1-oxopropan-2-yl] 5-nitrofuran-2-carboxylate is CC(OC(=O)c1ccc([N+](=O)[O-])o1)C(=O)Nc1ccc(C#N)c(Cl)c1.
What is the InChIKey of [1-(3-chloro-4-cyanoanilino)-1-oxopropan-2-yl] 5-nitrofuran-2-carboxylate?
The InChIKey is NHFCMUPUSODPOY-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H10ClN3O6/c1-8(24-15(21)12-4-5-13(25-12)19(22)23)14(20)18-10-3-2-9(7-17)11(16)6-10/h2-6,8H,1H3,(H,18,20).
What are the key properties of [1-(3-chloro-4-cyanoanilino)-1-oxopropan-2-yl] 5-nitrofuran-2-carboxylate?
[1-(3-chloro-4-cyanoanilino)-1-oxopropan-2-yl] 5-nitrofuran-2-carboxylate has a molecular weight of 363.71 g/mol, XLogP of 2.90, 5 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for [1-(3-chloro-4-cyanoanilino)-1-oxopropan-2-yl] 5-nitrofuran-2-carboxylate is sourced from PubChem (CID 55417911), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).