[1-(2-nitroanilino)-1-oxopropan-2-yl] 2-propan-2-ylquinoline-4-carboxylate

C22H21N3O5 — CID 55394565

IUPAC[1-(2-nitroanilino)-1-oxopropan-2-yl] 2-propan-2-ylquinoline-4-carboxylate
SMILESCC(OC(=O)c1cc(C(C)C)nc2ccccc12)C(=O)Nc1ccccc1[N+](=O)[O-]
InChIInChI=1S/C22H21N3O5/c1-13(2)19-12-16(15-8-4-5-9-17(15)23-19)22(27)30-14(3)21(26)24-18-10-6-7-11-20(18)25(28)29/h4-14H,1-3H3,(H,24,26)
InChIKeyPICGSNIGRJRRPE-UHFFFAOYSA-N
MW407.43 g/mol
LogP4.45
Rot. Bonds6

About [1-(2-nitroanilino)-1-oxopropan-2-yl] 2-propan-2-ylquinoline-4-carboxylate

[1-(2-nitroanilino)-1-oxopropan-2-yl] 2-propan-2-ylquinoline-4-carboxylate (PubChem CID 55394565) has the molecular formula C22H21N3O5 and a molecular weight of 407.43 g/mol. Its IUPAC name is [1-(2-nitroanilino)-1-oxopropan-2-yl] 2-propan-2-ylquinoline-4-carboxylate.

Molecular Properties

Compound Name[1-(2-nitroanilino)-1-oxopropan-2-yl] 2-propan-2-ylquinoline-4-carboxylate
PubChem CID55394565
Molecular FormulaC22H21N3O5
Molecular Weight407.43 g/mol
Exact Mass407.15
IUPAC Name[1-(2-nitroanilino)-1-oxopropan-2-yl] 2-propan-2-ylquinoline-4-carboxylate
SMILESCC(OC(=O)c1cc(C(C)C)nc2ccccc12)C(=O)Nc1ccccc1[N+](=O)[O-]
InChIInChI=1S/C22H21N3O5/c1-13(2)19-12-16(15-8-4-5-9-17(15)23-19)22(27)30-14(3)21(26)24-18-10-6-7-11-20(18)25(28)29/h4-14H,1-3H3,(H,24,26)
InChIKeyPICGSNIGRJRRPE-UHFFFAOYSA-N
XLogP4.45
TPSA111.43 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500407.43
LogP ≤ 54.45
H-Bond Donors ≤ 51
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

[(2S)-1-(2-nitroanilino)-1-oxopropan-2-yl] 2-chloroquinoline-4-carboxylate
CID 9009627
[(2R)-1-(2-nitroanilino)-1-oxopropan-2-yl] 2-chloroquinoline-4-carboxylate
CID 9009629
[1-(2-nitroanilino)-1-oxopropan-2-yl] 2-(2,4-dimethylphenyl)quinoline-4-carboxylate
CID 16959202
[(2R)-1-(2-nitroanilino)-1-oxopropan-2-yl] anthracene-9-carboxylate
CID 7786599
[(2R)-1-(2-nitroanilino)-1-oxopropan-2-yl] 2,4-dichlorobenzoate
CID 7508353
[1-oxo-1-(phenylcarbamoylamino)propan-2-yl] 2-propan-2-ylquinoline-4-carboxylate
CID 55481598
[(2R)-1-(2-nitroanilino)-1-oxopropan-2-yl] 2-ethyl-3-methylquinoline-4-carboxylate
CID 7439217
[(2R)-1-(2-nitroanilino)-1-oxopropan-2-yl] 1H-indole-3-carboxylate
CID 7889002
[(2R)-1-(2-nitroanilino)-1-oxopropan-2-yl] 2,3-dihydro-1H-cyclopenta[b]quinoline-9-carboxylate
CID 7440210
[(2R)-1-(2-nitroanilino)-1-oxopropan-2-yl] 2-methylsulfonylbenzoate
CID 7725037
(1-amino-1-oxopropan-2-yl) 2-propan-2-ylquinoline-4-carboxylate
CID 42886576
[(2S)-1-(2-nitroanilino)-1-oxopropan-2-yl] 2-phenoxybenzoate
CID 7950334

Frequently Asked Questions

What is the IUPAC name of [1-(2-nitroanilino)-1-oxopropan-2-yl] 2-propan-2-ylquinoline-4-carboxylate?
The IUPAC name of [1-(2-nitroanilino)-1-oxopropan-2-yl] 2-propan-2-ylquinoline-4-carboxylate (CID 55394565) is [1-(2-nitroanilino)-1-oxopropan-2-yl] 2-propan-2-ylquinoline-4-carboxylate.
What is the SMILES notation for [1-(2-nitroanilino)-1-oxopropan-2-yl] 2-propan-2-ylquinoline-4-carboxylate?
The canonical SMILES for [1-(2-nitroanilino)-1-oxopropan-2-yl] 2-propan-2-ylquinoline-4-carboxylate is CC(OC(=O)c1cc(C(C)C)nc2ccccc12)C(=O)Nc1ccccc1[N+](=O)[O-].
What is the InChIKey of [1-(2-nitroanilino)-1-oxopropan-2-yl] 2-propan-2-ylquinoline-4-carboxylate?
The InChIKey is PICGSNIGRJRRPE-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H21N3O5/c1-13(2)19-12-16(15-8-4-5-9-17(15)23-19)22(27)30-14(3)21(26)24-18-10-6-7-11-20(18)25(28)29/h4-14H,1-3H3,(H,24,26).
What are the key properties of [1-(2-nitroanilino)-1-oxopropan-2-yl] 2-propan-2-ylquinoline-4-carboxylate?
[1-(2-nitroanilino)-1-oxopropan-2-yl] 2-propan-2-ylquinoline-4-carboxylate has a molecular weight of 407.43 g/mol, XLogP of 4.45, 6 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for [1-(2-nitroanilino)-1-oxopropan-2-yl] 2-propan-2-ylquinoline-4-carboxylate is sourced from PubChem (CID 55394565), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).