[1-(3-chloro-4-cyanoanilino)-1-oxopropan-2-yl] 4-(methylamino)-3-nitrobenzoate

C18H15ClN4O5 — CID 46623863

IUPAC[1-(3-chloro-4-cyanoanilino)-1-oxopropan-2-yl] 4-(methylamino)-3-nitrobenzoate
SMILESCNc1ccc(C(=O)OC(C)C(=O)Nc2ccc(C#N)c(Cl)c2)cc1[N+](=O)[O-]
InChIInChI=1S/C18H15ClN4O5/c1-10(17(24)22-13-5-3-12(9-20)14(19)8-13)28-18(25)11-4-6-15(21-2)16(7-11)23(26)27/h3-8,10,21H,1-2H3,(H,22,24)
InChIKeyAJAAQVRMONWGBH-UHFFFAOYSA-N
MW402.79 g/mol
LogP3.35
Rot. Bonds6

About [1-(3-chloro-4-cyanoanilino)-1-oxopropan-2-yl] 4-(methylamino)-3-nitrobenzoate

[1-(3-chloro-4-cyanoanilino)-1-oxopropan-2-yl] 4-(methylamino)-3-nitrobenzoate (PubChem CID 46623863) has the molecular formula C18H15ClN4O5 and a molecular weight of 402.79 g/mol. Its IUPAC name is [1-(3-chloro-4-cyanoanilino)-1-oxopropan-2-yl] 4-(methylamino)-3-nitrobenzoate.

Molecular Properties

Compound Name[1-(3-chloro-4-cyanoanilino)-1-oxopropan-2-yl] 4-(methylamino)-3-nitrobenzoate
PubChem CID46623863
Molecular FormulaC18H15ClN4O5
Molecular Weight402.79 g/mol
Exact Mass402.07
IUPAC Name[1-(3-chloro-4-cyanoanilino)-1-oxopropan-2-yl] 4-(methylamino)-3-nitrobenzoate
SMILESCNc1ccc(C(=O)OC(C)C(=O)Nc2ccc(C#N)c(Cl)c2)cc1[N+](=O)[O-]
InChIInChI=1S/C18H15ClN4O5/c1-10(17(24)22-13-5-3-12(9-20)14(19)8-13)28-18(25)11-4-6-15(21-2)16(7-11)23(26)27/h3-8,10,21H,1-2H3,(H,22,24)
InChIKeyAJAAQVRMONWGBH-UHFFFAOYSA-N
XLogP3.35
TPSA134.36 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500402.79
LogP ≤ 53.35
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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Related Compounds

[(2R)-1-(3-cyanoanilino)-1-oxopropan-2-yl] 4-(methylamino)-3-nitrobenzoate
CID 7262293
[(2S)-1-(4-methylanilino)-1-oxopropan-2-yl] 4-(methylamino)-3-nitrobenzoate
CID 7650639
[(2S)-1-anilino-1-oxopropan-2-yl] 4-(methylamino)-3-nitrobenzoate
CID 7257374
[(2R)-1-[(3,5-dichloro-2-pyridinyl)amino]-1-oxopropan-2-yl] 4-(methylamino)-3-nitrobenzoate
CID 7650704
[(2S)-1-amino-1-oxopropan-2-yl] 4-(methylamino)-3-nitrobenzoate
CID 7262326
[1-(3-chloro-4-cyanoanilino)-1-oxopropan-2-yl] 5-nitrofuran-2-carboxylate
CID 55417911
[(2S)-1-(4-chlorophenyl)-1-oxopropan-2-yl] 4-(methylamino)-3-nitrobenzoate
CID 7262253
[(2R)-1-(2-fluoroanilino)-1-oxopropan-2-yl] 4-(methylamino)-3-nitrobenzoate
CID 7257368
[1-(3-chloro-4-cyanoanilino)-1-oxopropan-2-yl] 2-methyl-1,3-dioxoisoindole-5-carboxylate
CID 43015173
[(2S)-1-(3-chloro-4-cyanoanilino)-1-oxopropan-2-yl] furan-3-carboxylate
CID 26985754
[1-(4-methoxyanilino)-1-oxopropan-2-yl] 4-chloro-3-nitrobenzoate
CID 3282059
[(2S)-1-(4-cyanoanilino)-1-oxopropan-2-yl] 4-methoxy-3-nitrobenzoate
CID 7785882

Frequently Asked Questions

What is the IUPAC name of [1-(3-chloro-4-cyanoanilino)-1-oxopropan-2-yl] 4-(methylamino)-3-nitrobenzoate?
The IUPAC name of [1-(3-chloro-4-cyanoanilino)-1-oxopropan-2-yl] 4-(methylamino)-3-nitrobenzoate (CID 46623863) is [1-(3-chloro-4-cyanoanilino)-1-oxopropan-2-yl] 4-(methylamino)-3-nitrobenzoate.
What is the SMILES notation for [1-(3-chloro-4-cyanoanilino)-1-oxopropan-2-yl] 4-(methylamino)-3-nitrobenzoate?
The canonical SMILES for [1-(3-chloro-4-cyanoanilino)-1-oxopropan-2-yl] 4-(methylamino)-3-nitrobenzoate is CNc1ccc(C(=O)OC(C)C(=O)Nc2ccc(C#N)c(Cl)c2)cc1[N+](=O)[O-].
What is the InChIKey of [1-(3-chloro-4-cyanoanilino)-1-oxopropan-2-yl] 4-(methylamino)-3-nitrobenzoate?
The InChIKey is AJAAQVRMONWGBH-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H15ClN4O5/c1-10(17(24)22-13-5-3-12(9-20)14(19)8-13)28-18(25)11-4-6-15(21-2)16(7-11)23(26)27/h3-8,10,21H,1-2H3,(H,22,24).
What are the key properties of [1-(3-chloro-4-cyanoanilino)-1-oxopropan-2-yl] 4-(methylamino)-3-nitrobenzoate?
[1-(3-chloro-4-cyanoanilino)-1-oxopropan-2-yl] 4-(methylamino)-3-nitrobenzoate has a molecular weight of 402.79 g/mol, XLogP of 3.35, 6 rotatable bonds, 2 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] 4-(methylamino)-3-nitrobenzoate is sourced from PubChem (CID 46623863), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).