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

C16H14ClN3O6 — CID 8570792

IUPAC[(2S)-1-(4-methoxy-2-nitroanilino)-1-oxopropan-2-yl] 4-chloropyridine-2-carboxylate
SMILESCOc1ccc(NC(=O)[C@H](C)OC(=O)c2cc(Cl)ccn2)c([N+](=O)[O-])c1
InChIInChI=1S/C16H14ClN3O6/c1-9(26-16(22)13-7-10(17)5-6-18-13)15(21)19-12-4-3-11(25-2)8-14(12)20(23)24/h3-9H,1-2H3,(H,19,21)/t9-/m0/s1
InChIKeyBZBNBOVCOPVVHC-VIFPVBQESA-N
MW379.76 g/mol
LogP2.84
Rot. Bonds6

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

[(2S)-1-(4-methoxy-2-nitroanilino)-1-oxopropan-2-yl] 4-chloropyridine-2-carboxylate (PubChem CID 8570792) has the molecular formula C16H14ClN3O6 and a molecular weight of 379.76 g/mol. Its IUPAC name is [(2S)-1-(4-methoxy-2-nitroanilino)-1-oxopropan-2-yl] 4-chloropyridine-2-carboxylate.

Molecular Properties

Compound Name[(2S)-1-(4-methoxy-2-nitroanilino)-1-oxopropan-2-yl] 4-chloropyridine-2-carboxylate
PubChem CID8570792
Molecular FormulaC16H14ClN3O6
Molecular Weight379.76 g/mol
Exact Mass379.06
IUPAC Name[(2S)-1-(4-methoxy-2-nitroanilino)-1-oxopropan-2-yl] 4-chloropyridine-2-carboxylate
SMILESCOc1ccc(NC(=O)[C@H](C)OC(=O)c2cc(Cl)ccn2)c([N+](=O)[O-])c1
InChIInChI=1S/C16H14ClN3O6/c1-9(26-16(22)13-7-10(17)5-6-18-13)15(21)19-12-4-3-11(25-2)8-14(12)20(23)24/h3-9H,1-2H3,(H,19,21)/t9-/m0/s1
InChIKeyBZBNBOVCOPVVHC-VIFPVBQESA-N
XLogP2.84
TPSA120.66 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500379.76
LogP ≤ 52.84
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-(4-methoxy-2-nitroanilino)-1-oxopropan-2-yl] 2-(4-chlorophenoxy)acetate
CID 55416642
[(2S)-1-(4-methoxy-2-nitroanilino)-1-oxopropan-2-yl] 2-(3-chlorophenoxy)acetate
CID 8982646
[(2S)-1-(4-methoxy-2-nitroanilino)-1-oxopropan-2-yl] 3,5-difluorobenzoate
CID 8728266
[(2S)-1-(4-methoxy-2-nitroanilino)-1-oxopropan-2-yl] quinoline-8-carboxylate
CID 9061839
[1-(4-methoxy-2-nitroanilino)-1-oxopropan-2-yl] 5-bromothiophene-2-carboxylate
CID 46621235
[1-(4-methoxy-2-nitroanilino)-1-oxopropan-2-yl] 2-(2,4,5-trichlorophenoxy)acetate
CID 55417011
[(2R)-1-(4-methoxy-2-nitroanilino)-1-oxopropan-2-yl] 2-methyl-2-phenylpropanoate
CID 8954397
[1-(4-methoxy-2-nitroanilino)-1-oxopropan-2-yl] 1H-indazole-3-carboxylate
CID 55416792
[(2S)-1-(4-methoxy-2-nitroanilino)-1-oxopropan-2-yl] 2-(difluoromethoxy)benzoate
CID 8540067
N-(4-methoxy-2-nitrophenyl)-2-(methylamino)propanamide
CID 60676291
4-chloro-N-(4-chloro-2-nitrophenyl)pyridine-2-carboxamide
CID 60705527
[(2R)-1-(4-methylanilino)-1-oxopropan-2-yl] 4-chloropyridine-2-carboxylate
CID 8904838

Frequently Asked Questions

What is the IUPAC name of [(2S)-1-(4-methoxy-2-nitroanilino)-1-oxopropan-2-yl] 4-chloropyridine-2-carboxylate?
The IUPAC name of [(2S)-1-(4-methoxy-2-nitroanilino)-1-oxopropan-2-yl] 4-chloropyridine-2-carboxylate (CID 8570792) is [(2S)-1-(4-methoxy-2-nitroanilino)-1-oxopropan-2-yl] 4-chloropyridine-2-carboxylate.
What is the SMILES notation for [(2S)-1-(4-methoxy-2-nitroanilino)-1-oxopropan-2-yl] 4-chloropyridine-2-carboxylate?
The canonical SMILES for [(2S)-1-(4-methoxy-2-nitroanilino)-1-oxopropan-2-yl] 4-chloropyridine-2-carboxylate is COc1ccc(NC(=O)[C@H](C)OC(=O)c2cc(Cl)ccn2)c([N+](=O)[O-])c1.
What is the InChIKey of [(2S)-1-(4-methoxy-2-nitroanilino)-1-oxopropan-2-yl] 4-chloropyridine-2-carboxylate?
The InChIKey is BZBNBOVCOPVVHC-VIFPVBQESA-N. The full InChI is InChI=1S/C16H14ClN3O6/c1-9(26-16(22)13-7-10(17)5-6-18-13)15(21)19-12-4-3-11(25-2)8-14(12)20(23)24/h3-9H,1-2H3,(H,19,21)/t9-/m0/s1.
What are the key properties of [(2S)-1-(4-methoxy-2-nitroanilino)-1-oxopropan-2-yl] 4-chloropyridine-2-carboxylate?
[(2S)-1-(4-methoxy-2-nitroanilino)-1-oxopropan-2-yl] 4-chloropyridine-2-carboxylate has a molecular weight of 379.76 g/mol, XLogP of 2.84, 6 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for [(2S)-1-(4-methoxy-2-nitroanilino)-1-oxopropan-2-yl] 4-chloropyridine-2-carboxylate is sourced from PubChem (CID 8570792), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).