dimethyl 2-[(6-chloro-4-methyl-3-nitro-2-pyridinyl)amino]butanedioate

C12H14ClN3O6 — CID 118107020

IUPACdimethyl 2-[(6-chloro-4-methyl-3-nitro-2-pyridinyl)amino]butanedioate
SMILESCOC(=O)CC(Nc1nc(Cl)cc(C)c1[N+](=O)[O-])C(=O)OC
InChIInChI=1S/C12H14ClN3O6/c1-6-4-8(13)15-11(10(6)16(19)20)14-7(12(18)22-3)5-9(17)21-2/h4,7H,5H2,1-3H3,(H,14,15)
InChIKeyBUWHBZVZUBTIEK-UHFFFAOYSA-N
MW331.71 g/mol
LogP1.47
Rot. Bonds6

About dimethyl 2-[(6-chloro-4-methyl-3-nitro-2-pyridinyl)amino]butanedioate

dimethyl 2-[(6-chloro-4-methyl-3-nitro-2-pyridinyl)amino]butanedioate (PubChem CID 118107020) has the molecular formula C12H14ClN3O6 and a molecular weight of 331.71 g/mol. Its IUPAC name is dimethyl 2-[(6-chloro-4-methyl-3-nitro-2-pyridinyl)amino]butanedioate.

Molecular Properties

Compound Namedimethyl 2-[(6-chloro-4-methyl-3-nitro-2-pyridinyl)amino]butanedioate
PubChem CID118107020
Molecular FormulaC12H14ClN3O6
Molecular Weight331.71 g/mol
Exact Mass331.06
IUPAC Namedimethyl 2-[(6-chloro-4-methyl-3-nitro-2-pyridinyl)amino]butanedioate
SMILESCOC(=O)CC(Nc1nc(Cl)cc(C)c1[N+](=O)[O-])C(=O)OC
InChIInChI=1S/C12H14ClN3O6/c1-6-4-8(13)15-11(10(6)16(19)20)14-7(12(18)22-3)5-9(17)21-2/h4,7H,5H2,1-3H3,(H,14,15)
InChIKeyBUWHBZVZUBTIEK-UHFFFAOYSA-N
XLogP1.47
TPSA120.66 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds6
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500331.71
LogP ≤ 51.47
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

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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Frequently Asked Questions

What is the IUPAC name of dimethyl 2-[(6-chloro-4-methyl-3-nitro-2-pyridinyl)amino]butanedioate?
The IUPAC name of dimethyl 2-[(6-chloro-4-methyl-3-nitro-2-pyridinyl)amino]butanedioate (CID 118107020) is dimethyl 2-[(6-chloro-4-methyl-3-nitro-2-pyridinyl)amino]butanedioate.
What is the SMILES notation for dimethyl 2-[(6-chloro-4-methyl-3-nitro-2-pyridinyl)amino]butanedioate?
The canonical SMILES for dimethyl 2-[(6-chloro-4-methyl-3-nitro-2-pyridinyl)amino]butanedioate is COC(=O)CC(Nc1nc(Cl)cc(C)c1[N+](=O)[O-])C(=O)OC.
What is the InChIKey of dimethyl 2-[(6-chloro-4-methyl-3-nitro-2-pyridinyl)amino]butanedioate?
The InChIKey is BUWHBZVZUBTIEK-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H14ClN3O6/c1-6-4-8(13)15-11(10(6)16(19)20)14-7(12(18)22-3)5-9(17)21-2/h4,7H,5H2,1-3H3,(H,14,15).
What are the key properties of dimethyl 2-[(6-chloro-4-methyl-3-nitro-2-pyridinyl)amino]butanedioate?
dimethyl 2-[(6-chloro-4-methyl-3-nitro-2-pyridinyl)amino]butanedioate has a molecular weight of 331.71 g/mol, XLogP of 1.47, 6 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for dimethyl 2-[(6-chloro-4-methyl-3-nitro-2-pyridinyl)amino]butanedioate is sourced from PubChem (CID 118107020), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).