[(1S)-2-(2-chloro-4-nitroanilino)-2-oxo-1-phenylethyl] pyridine-4-carboxylate

C20H14ClN3O5 — CID 7459023

IUPAC[(1S)-2-(2-chloro-4-nitroanilino)-2-oxo-1-phenylethyl] pyridine-4-carboxylate
SMILESO=C(O[C@H](C(=O)Nc1ccc([N+](=O)[O-])cc1Cl)c1ccccc1)c1ccncc1
InChIInChI=1S/C20H14ClN3O5/c21-16-12-15(24(27)28)6-7-17(16)23-19(25)18(13-4-2-1-3-5-13)29-20(26)14-8-10-22-11-9-14/h1-12,18H,(H,23,25)/t18-/m0/s1
InChIKeyQCKREFQJNNTBQO-SFHVURJKSA-N
MW411.80 g/mol
LogP4.18
Rot. Bonds6

About [(1S)-2-(2-chloro-4-nitroanilino)-2-oxo-1-phenylethyl] pyridine-4-carboxylate

[(1S)-2-(2-chloro-4-nitroanilino)-2-oxo-1-phenylethyl] pyridine-4-carboxylate (PubChem CID 7459023) has the molecular formula C20H14ClN3O5 and a molecular weight of 411.80 g/mol. Its IUPAC name is [(1S)-2-(2-chloro-4-nitroanilino)-2-oxo-1-phenylethyl] pyridine-4-carboxylate.

Molecular Properties

Compound Name[(1S)-2-(2-chloro-4-nitroanilino)-2-oxo-1-phenylethyl] pyridine-4-carboxylate
PubChem CID7459023
Molecular FormulaC20H14ClN3O5
Molecular Weight411.80 g/mol
Exact Mass411.06
IUPAC Name[(1S)-2-(2-chloro-4-nitroanilino)-2-oxo-1-phenylethyl] pyridine-4-carboxylate
SMILESO=C(O[C@H](C(=O)Nc1ccc([N+](=O)[O-])cc1Cl)c1ccccc1)c1ccncc1
InChIInChI=1S/C20H14ClN3O5/c21-16-12-15(24(27)28)6-7-17(16)23-19(25)18(13-4-2-1-3-5-13)29-20(26)14-8-10-22-11-9-14/h1-12,18H,(H,23,25)/t18-/m0/s1
InChIKeyQCKREFQJNNTBQO-SFHVURJKSA-N
XLogP4.18
TPSA111.43 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500411.80
LogP ≤ 54.18
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

[2-(2-chloro-4-nitroanilino)-2-oxo-1-phenylethyl] pyridine-4-carboxylate
CID 5146604
[2-(2-chloro-4-nitroanilino)-2-oxo-1-phenylethyl] 3-amino-4-chlorobenzoate
CID 24569584
[2-(2-chloro-4-nitroanilino)-2-oxo-1-phenylethyl] 6-methylpyridine-3-carboxylate
CID 46538590
[2-(2-chloro-4-nitroanilino)-2-oxo-1-phenylethyl] 4-amino-3-nitrobenzoate
CID 43012393
[2-(2-chloro-4-nitroanilino)-2-oxo-1-phenylethyl] 2-methylpropanoate
CID 42963091
[2-(2-chloro-4-nitroanilino)-2-oxo-1-phenylethyl] 4-(cyclopropanecarbonylamino)benzoate
CID 46792749
[2-(2-chloro-4-nitroanilino)-2-oxo-1-phenylethyl] 2-(difluoromethoxy)benzoate
CID 46796455
[2-(2-chloro-4-nitroanilino)-2-oxo-1-phenylethyl] 2-methoxyacetate
CID 42963264
[(1S)-2-(2-chloro-4-nitroanilino)-2-oxo-1-phenylethyl] 4-chloro-3-pyrrolidin-1-ylsulfonylbenzoate
CID 98415695
[2-(2-chloro-4-nitroanilino)-2-oxo-1-phenylethyl] 2-(thiophen-2-ylsulfonylamino)benzoate
CID 25040906
[(1S)-2-(2-chloro-4-nitroanilino)-2-oxo-1-phenylethyl] 2,5-dimethyl-1-phenylpyrrole-3-carboxylate
CID 42524006
[2-(2-chloro-4-nitroanilino)-2-oxoethyl] pyridine-4-carboxylate
CID 3577084

Frequently Asked Questions

What is the IUPAC name of [(1S)-2-(2-chloro-4-nitroanilino)-2-oxo-1-phenylethyl] pyridine-4-carboxylate?
The IUPAC name of [(1S)-2-(2-chloro-4-nitroanilino)-2-oxo-1-phenylethyl] pyridine-4-carboxylate (CID 7459023) is [(1S)-2-(2-chloro-4-nitroanilino)-2-oxo-1-phenylethyl] pyridine-4-carboxylate.
What is the SMILES notation for [(1S)-2-(2-chloro-4-nitroanilino)-2-oxo-1-phenylethyl] pyridine-4-carboxylate?
The canonical SMILES for [(1S)-2-(2-chloro-4-nitroanilino)-2-oxo-1-phenylethyl] pyridine-4-carboxylate is O=C(O[C@H](C(=O)Nc1ccc([N+](=O)[O-])cc1Cl)c1ccccc1)c1ccncc1.
What is the InChIKey of [(1S)-2-(2-chloro-4-nitroanilino)-2-oxo-1-phenylethyl] pyridine-4-carboxylate?
The InChIKey is QCKREFQJNNTBQO-SFHVURJKSA-N. The full InChI is InChI=1S/C20H14ClN3O5/c21-16-12-15(24(27)28)6-7-17(16)23-19(25)18(13-4-2-1-3-5-13)29-20(26)14-8-10-22-11-9-14/h1-12,18H,(H,23,25)/t18-/m0/s1.
What are the key properties of [(1S)-2-(2-chloro-4-nitroanilino)-2-oxo-1-phenylethyl] pyridine-4-carboxylate?
[(1S)-2-(2-chloro-4-nitroanilino)-2-oxo-1-phenylethyl] pyridine-4-carboxylate has a molecular weight of 411.80 g/mol, XLogP of 4.18, 6 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for [(1S)-2-(2-chloro-4-nitroanilino)-2-oxo-1-phenylethyl] pyridine-4-carboxylate is sourced from PubChem (CID 7459023), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).