[(2S)-1-(2-nitroanilino)-1-oxopropan-2-yl] 2-chloroquinoline-4-carboxylate

C19H14ClN3O5 — CID 9009627

IUPAC[(2S)-1-(2-nitroanilino)-1-oxopropan-2-yl] 2-chloroquinoline-4-carboxylate
SMILESC[C@H](OC(=O)c1cc(Cl)nc2ccccc12)C(=O)Nc1ccccc1[N+](=O)[O-]
InChIInChI=1S/C19H14ClN3O5/c1-11(18(24)22-15-8-4-5-9-16(15)23(26)27)28-19(25)13-10-17(20)21-14-7-3-2-6-12(13)14/h2-11H,1H3,(H,22,24)/t11-/m0/s1
InChIKeyYLUIBBVEVAICMS-NSHDSACASA-N
MW399.79 g/mol
LogP3.98
Rot. Bonds5

About [(2S)-1-(2-nitroanilino)-1-oxopropan-2-yl] 2-chloroquinoline-4-carboxylate

[(2S)-1-(2-nitroanilino)-1-oxopropan-2-yl] 2-chloroquinoline-4-carboxylate (PubChem CID 9009627) has the molecular formula C19H14ClN3O5 and a molecular weight of 399.79 g/mol. Its IUPAC name is [(2S)-1-(2-nitroanilino)-1-oxopropan-2-yl] 2-chloroquinoline-4-carboxylate.

Molecular Properties

Compound Name[(2S)-1-(2-nitroanilino)-1-oxopropan-2-yl] 2-chloroquinoline-4-carboxylate
PubChem CID9009627
Molecular FormulaC19H14ClN3O5
Molecular Weight399.79 g/mol
Exact Mass399.06
IUPAC Name[(2S)-1-(2-nitroanilino)-1-oxopropan-2-yl] 2-chloroquinoline-4-carboxylate
SMILESC[C@H](OC(=O)c1cc(Cl)nc2ccccc12)C(=O)Nc1ccccc1[N+](=O)[O-]
InChIInChI=1S/C19H14ClN3O5/c1-11(18(24)22-15-8-4-5-9-16(15)23(26)27)28-19(25)13-10-17(20)21-14-7-3-2-6-12(13)14/h2-11H,1H3,(H,22,24)/t11-/m0/s1
InChIKeyYLUIBBVEVAICMS-NSHDSACASA-N
XLogP3.98
TPSA111.43 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500399.79
LogP ≤ 53.98
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': '2-halo_pyridine', 'substructure': 'N/A'}, {'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Related Compounds

[(2R)-1-(2-nitroanilino)-1-oxopropan-2-yl] 2-chloroquinoline-4-carboxylate
CID 9009629
[1-(2-nitroanilino)-1-oxopropan-2-yl] 2-propan-2-ylquinoline-4-carboxylate
CID 55394565
[(2S)-1-(2-chloroanilino)-1-oxopropan-2-yl] 2-chloroquinoline-4-carboxylate
CID 8739128
[(2S)-1-(2-cyanoanilino)-1-oxopropan-2-yl] 2-chloroquinoline-4-carboxylate
CID 9009589
[(2R)-1-anilino-1-oxopropan-2-yl] 2-chloroquinoline-4-carboxylate
CID 9009541
[1-(2-nitroanilino)-1-oxopropan-2-yl] 2-(2,4-dimethylphenyl)quinoline-4-carboxylate
CID 16959202
[(2R)-1-(2,4-difluoroanilino)-1-oxopropan-2-yl] 2-chloroquinoline-4-carboxylate
CID 8739165
[(2R)-1-(2-nitroanilino)-1-oxopropan-2-yl] 2,4-dichlorobenzoate
CID 7508353
[(2R)-1-(2-nitroanilino)-1-oxopropan-2-yl] anthracene-9-carboxylate
CID 7786599
[(2R)-1-(3-methylanilino)-1-oxopropan-2-yl] 2-chloroquinoline-4-carboxylate
CID 9009567
[(2S)-1-(3-cyanoanilino)-1-oxopropan-2-yl] 2-chloroquinoline-4-carboxylate
CID 9009511
[(2R)-1-(2-nitroanilino)-1-oxopropan-2-yl] 2-ethyl-3-methylquinoline-4-carboxylate
CID 7439217

Frequently Asked Questions

What is the IUPAC name of [(2S)-1-(2-nitroanilino)-1-oxopropan-2-yl] 2-chloroquinoline-4-carboxylate?
The IUPAC name of [(2S)-1-(2-nitroanilino)-1-oxopropan-2-yl] 2-chloroquinoline-4-carboxylate (CID 9009627) is [(2S)-1-(2-nitroanilino)-1-oxopropan-2-yl] 2-chloroquinoline-4-carboxylate.
What is the SMILES notation for [(2S)-1-(2-nitroanilino)-1-oxopropan-2-yl] 2-chloroquinoline-4-carboxylate?
The canonical SMILES for [(2S)-1-(2-nitroanilino)-1-oxopropan-2-yl] 2-chloroquinoline-4-carboxylate is C[C@H](OC(=O)c1cc(Cl)nc2ccccc12)C(=O)Nc1ccccc1[N+](=O)[O-].
What is the InChIKey of [(2S)-1-(2-nitroanilino)-1-oxopropan-2-yl] 2-chloroquinoline-4-carboxylate?
The InChIKey is YLUIBBVEVAICMS-NSHDSACASA-N. The full InChI is InChI=1S/C19H14ClN3O5/c1-11(18(24)22-15-8-4-5-9-16(15)23(26)27)28-19(25)13-10-17(20)21-14-7-3-2-6-12(13)14/h2-11H,1H3,(H,22,24)/t11-/m0/s1.
What are the key properties of [(2S)-1-(2-nitroanilino)-1-oxopropan-2-yl] 2-chloroquinoline-4-carboxylate?
[(2S)-1-(2-nitroanilino)-1-oxopropan-2-yl] 2-chloroquinoline-4-carboxylate has a molecular weight of 399.79 g/mol, XLogP of 3.98, 5 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for [(2S)-1-(2-nitroanilino)-1-oxopropan-2-yl] 2-chloroquinoline-4-carboxylate is sourced from PubChem (CID 9009627), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).