[(2R)-1-[(3,5-dichloro-2-pyridinyl)amino]-1-oxopropan-2-yl] 4-(methylamino)-3-nitrobenzoate

C16H14Cl2N4O5 — CID 7650704

IUPAC[(2R)-1-[(3,5-dichloro-2-pyridinyl)amino]-1-oxopropan-2-yl] 4-(methylamino)-3-nitrobenzoate
SMILESCNc1ccc(C(=O)O[C@H](C)C(=O)Nc2ncc(Cl)cc2Cl)cc1[N+](=O)[O-]
InChIInChI=1S/C16H14Cl2N4O5/c1-8(15(23)21-14-11(18)6-10(17)7-20-14)27-16(24)9-3-4-12(19-2)13(5-9)22(25)26/h3-8,19H,1-2H3,(H,20,21,23)/t8-/m1/s1
InChIKeyZJTIRESNCYAFQB-MRVPVSSYSA-N
MW413.22 g/mol
LogP3.52
Rot. Bonds6

About [(2R)-1-[(3,5-dichloro-2-pyridinyl)amino]-1-oxopropan-2-yl] 4-(methylamino)-3-nitrobenzoate

[(2R)-1-[(3,5-dichloro-2-pyridinyl)amino]-1-oxopropan-2-yl] 4-(methylamino)-3-nitrobenzoate (PubChem CID 7650704) has the molecular formula C16H14Cl2N4O5 and a molecular weight of 413.22 g/mol. Its IUPAC name is [(2R)-1-[(3,5-dichloro-2-pyridinyl)amino]-1-oxopropan-2-yl] 4-(methylamino)-3-nitrobenzoate.

Molecular Properties

Compound Name[(2R)-1-[(3,5-dichloro-2-pyridinyl)amino]-1-oxopropan-2-yl] 4-(methylamino)-3-nitrobenzoate
PubChem CID7650704
Molecular FormulaC16H14Cl2N4O5
Molecular Weight413.22 g/mol
Exact Mass412.03
IUPAC Name[(2R)-1-[(3,5-dichloro-2-pyridinyl)amino]-1-oxopropan-2-yl] 4-(methylamino)-3-nitrobenzoate
SMILESCNc1ccc(C(=O)O[C@H](C)C(=O)Nc2ncc(Cl)cc2Cl)cc1[N+](=O)[O-]
InChIInChI=1S/C16H14Cl2N4O5/c1-8(15(23)21-14-11(18)6-10(17)7-20-14)27-16(24)9-3-4-12(19-2)13(5-9)22(25)26/h3-8,19H,1-2H3,(H,20,21,23)/t8-/m1/s1
InChIKeyZJTIRESNCYAFQB-MRVPVSSYSA-N
XLogP3.52
TPSA123.46 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500413.22
LogP ≤ 53.52
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'}

Analyze [(2R)-1-[(3,5-dichloro-2-pyridinyl)amino]-1-oxopropan-2-yl] 4-(methylamino)-3-nitrobenzoate with MolForge

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Launch Full Analysis

Related Compounds

[(2S)-1-[(3,5-dichloro-2-pyridinyl)amino]-1-oxopropan-2-yl] 4-hydroxybenzoate
CID 2624812
[(2S)-1-anilino-1-oxopropan-2-yl] 4-(methylamino)-3-nitrobenzoate
CID 7257374
[(2S)-1-(4-chlorophenyl)-1-oxopropan-2-yl] 4-(methylamino)-3-nitrobenzoate
CID 7262253
[1-(3-chloro-4-cyanoanilino)-1-oxopropan-2-yl] 4-(methylamino)-3-nitrobenzoate
CID 46623863
[(2S)-1-[(3,5-dichloro-2-pyridinyl)amino]-1-oxopropan-2-yl] 2-(methylamino)benzoate
CID 7953594
[(2S)-1-(4-methylanilino)-1-oxopropan-2-yl] 4-(methylamino)-3-nitrobenzoate
CID 7650639
[(2R)-1-[(3,5-dichloro-2-pyridinyl)amino]-1-oxopropan-2-yl] 4-methoxybenzoate
CID 2510423
[(2R)-1-[(3,5-dichloro-2-pyridinyl)amino]-1-oxopropan-2-yl] 4-tert-butylbenzoate
CID 7814807
[(2S)-1-[(3,5-dichloro-2-pyridinyl)amino]-1-oxopropan-2-yl] 4-formylbenzoate
CID 7966457
[(2R)-1-(2-fluoroanilino)-1-oxopropan-2-yl] 4-(methylamino)-3-nitrobenzoate
CID 7257368
[1-[(3,5-dichloro-2-pyridinyl)amino]-1-oxopropan-2-yl] 3-fluorobenzoate
CID 16524070
[(2S)-1-amino-1-oxopropan-2-yl] 4-(methylamino)-3-nitrobenzoate
CID 7262326

Frequently Asked Questions

What is the IUPAC name of [(2R)-1-[(3,5-dichloro-2-pyridinyl)amino]-1-oxopropan-2-yl] 4-(methylamino)-3-nitrobenzoate?
The IUPAC name of [(2R)-1-[(3,5-dichloro-2-pyridinyl)amino]-1-oxopropan-2-yl] 4-(methylamino)-3-nitrobenzoate (CID 7650704) is [(2R)-1-[(3,5-dichloro-2-pyridinyl)amino]-1-oxopropan-2-yl] 4-(methylamino)-3-nitrobenzoate.
What is the SMILES notation for [(2R)-1-[(3,5-dichloro-2-pyridinyl)amino]-1-oxopropan-2-yl] 4-(methylamino)-3-nitrobenzoate?
The canonical SMILES for [(2R)-1-[(3,5-dichloro-2-pyridinyl)amino]-1-oxopropan-2-yl] 4-(methylamino)-3-nitrobenzoate is CNc1ccc(C(=O)O[C@H](C)C(=O)Nc2ncc(Cl)cc2Cl)cc1[N+](=O)[O-].
What is the InChIKey of [(2R)-1-[(3,5-dichloro-2-pyridinyl)amino]-1-oxopropan-2-yl] 4-(methylamino)-3-nitrobenzoate?
The InChIKey is ZJTIRESNCYAFQB-MRVPVSSYSA-N. The full InChI is InChI=1S/C16H14Cl2N4O5/c1-8(15(23)21-14-11(18)6-10(17)7-20-14)27-16(24)9-3-4-12(19-2)13(5-9)22(25)26/h3-8,19H,1-2H3,(H,20,21,23)/t8-/m1/s1.
What are the key properties of [(2R)-1-[(3,5-dichloro-2-pyridinyl)amino]-1-oxopropan-2-yl] 4-(methylamino)-3-nitrobenzoate?
[(2R)-1-[(3,5-dichloro-2-pyridinyl)amino]-1-oxopropan-2-yl] 4-(methylamino)-3-nitrobenzoate has a molecular weight of 413.22 g/mol, XLogP of 3.52, 6 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for [(2R)-1-[(3,5-dichloro-2-pyridinyl)amino]-1-oxopropan-2-yl] 4-(methylamino)-3-nitrobenzoate is sourced from PubChem (CID 7650704), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).