methyl 6-chloro-4-[2-ethyl-3-(hydroxymethyl)anilino]-5-nitropyridine-3-carboxylate

C16H16ClN3O5 — CID 87717595

IUPACmethyl 6-chloro-4-[2-ethyl-3-(hydroxymethyl)anilino]-5-nitropyridine-3-carboxylate
SMILESCCc1c(CO)cccc1Nc1c(C(=O)OC)cnc(Cl)c1[N+](=O)[O-]
InChIInChI=1S/C16H16ClN3O5/c1-3-10-9(8-21)5-4-6-12(10)19-13-11(16(22)25-2)7-18-15(17)14(13)20(23)24/h4-7,21H,3,8H2,1-2H3,(H,18,19)
InChIKeyDEONWSOTEIAMEU-UHFFFAOYSA-N
MW365.77 g/mol
LogP3.23
Rot. Bonds6

About methyl 6-chloro-4-[2-ethyl-3-(hydroxymethyl)anilino]-5-nitropyridine-3-carboxylate

methyl 6-chloro-4-[2-ethyl-3-(hydroxymethyl)anilino]-5-nitropyridine-3-carboxylate (PubChem CID 87717595) has the molecular formula C16H16ClN3O5 and a molecular weight of 365.77 g/mol. Its IUPAC name is methyl 6-chloro-4-[2-ethyl-3-(hydroxymethyl)anilino]-5-nitropyridine-3-carboxylate.

Molecular Properties

Compound Namemethyl 6-chloro-4-[2-ethyl-3-(hydroxymethyl)anilino]-5-nitropyridine-3-carboxylate
PubChem CID87717595
Molecular FormulaC16H16ClN3O5
Molecular Weight365.77 g/mol
Exact Mass365.08
IUPAC Namemethyl 6-chloro-4-[2-ethyl-3-(hydroxymethyl)anilino]-5-nitropyridine-3-carboxylate
SMILESCCc1c(CO)cccc1Nc1c(C(=O)OC)cnc(Cl)c1[N+](=O)[O-]
InChIInChI=1S/C16H16ClN3O5/c1-3-10-9(8-21)5-4-6-12(10)19-13-11(16(22)25-2)7-18-15(17)14(13)20(23)24/h4-7,21H,3,8H2,1-2H3,(H,18,19)
InChIKeyDEONWSOTEIAMEU-UHFFFAOYSA-N
XLogP3.23
TPSA114.59 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500365.77
LogP ≤ 53.23
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

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 methyl 6-chloro-4-[2-ethyl-3-(hydroxymethyl)anilino]-5-nitropyridine-3-carboxylate?
The IUPAC name of methyl 6-chloro-4-[2-ethyl-3-(hydroxymethyl)anilino]-5-nitropyridine-3-carboxylate (CID 87717595) is methyl 6-chloro-4-[2-ethyl-3-(hydroxymethyl)anilino]-5-nitropyridine-3-carboxylate.
What is the SMILES notation for methyl 6-chloro-4-[2-ethyl-3-(hydroxymethyl)anilino]-5-nitropyridine-3-carboxylate?
The canonical SMILES for methyl 6-chloro-4-[2-ethyl-3-(hydroxymethyl)anilino]-5-nitropyridine-3-carboxylate is CCc1c(CO)cccc1Nc1c(C(=O)OC)cnc(Cl)c1[N+](=O)[O-].
What is the InChIKey of methyl 6-chloro-4-[2-ethyl-3-(hydroxymethyl)anilino]-5-nitropyridine-3-carboxylate?
The InChIKey is DEONWSOTEIAMEU-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H16ClN3O5/c1-3-10-9(8-21)5-4-6-12(10)19-13-11(16(22)25-2)7-18-15(17)14(13)20(23)24/h4-7,21H,3,8H2,1-2H3,(H,18,19).
What are the key properties of methyl 6-chloro-4-[2-ethyl-3-(hydroxymethyl)anilino]-5-nitropyridine-3-carboxylate?
methyl 6-chloro-4-[2-ethyl-3-(hydroxymethyl)anilino]-5-nitropyridine-3-carboxylate has a molecular weight of 365.77 g/mol, XLogP of 3.23, 6 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 6-chloro-4-[2-ethyl-3-(hydroxymethyl)anilino]-5-nitropyridine-3-carboxylate is sourced from PubChem (CID 87717595), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).