methyl 2-methyl-4,6-bis(2-nitro-3-pyridinyl)pyridine-3-carboxylate

C18H13N5O6 — CID 10524721

IUPACmethyl 2-methyl-4,6-bis(2-nitro-3-pyridinyl)pyridine-3-carboxylate
SMILESCOC(=O)c1c(-c2cccnc2[N+](=O)[O-])cc(-c2cccnc2[N+](=O)[O-])nc1C
InChIInChI=1S/C18H13N5O6/c1-10-15(18(24)29-2)13(11-5-3-7-19-16(11)22(25)26)9-14(21-10)12-6-4-8-20-17(12)23(27)28/h3-9H,1-2H3
InChIKeyUPKBIZAUUMJKJM-UHFFFAOYSA-N
MW395.33 g/mol
LogP3.12
Rot. Bonds5

About methyl 2-methyl-4,6-bis(2-nitro-3-pyridinyl)pyridine-3-carboxylate

methyl 2-methyl-4,6-bis(2-nitro-3-pyridinyl)pyridine-3-carboxylate (PubChem CID 10524721) has the molecular formula C18H13N5O6 and a molecular weight of 395.33 g/mol. Its IUPAC name is methyl 2-methyl-4,6-bis(2-nitro-3-pyridinyl)pyridine-3-carboxylate.

Molecular Properties

Compound Namemethyl 2-methyl-4,6-bis(2-nitro-3-pyridinyl)pyridine-3-carboxylate
PubChem CID10524721
Molecular FormulaC18H13N5O6
Molecular Weight395.33 g/mol
Exact Mass395.09
IUPAC Namemethyl 2-methyl-4,6-bis(2-nitro-3-pyridinyl)pyridine-3-carboxylate
SMILESCOC(=O)c1c(-c2cccnc2[N+](=O)[O-])cc(-c2cccnc2[N+](=O)[O-])nc1C
InChIInChI=1S/C18H13N5O6/c1-10-15(18(24)29-2)13(11-5-3-7-19-16(11)22(25)26)9-14(21-10)12-6-4-8-20-17(12)23(27)28/h3-9H,1-2H3
InChIKeyUPKBIZAUUMJKJM-UHFFFAOYSA-N
XLogP3.12
TPSA151.25 Ų
H-Bond Donors
H-Bond Acceptors9
Rotatable Bonds5
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500395.33
LogP ≤ 53.12
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 109

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

methyl 4,6-bis(2-chloro-3-pyridinyl)-2-methylpyridine-3-carboxylate
CID 10571417
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CID 556063
methyl 3-(6-carbamoyl-4-chloro-2-pyridinyl)pyridine-2-carboxylate
CID 71245215
(2-nitro-3-pyridinyl) N-methylcarbamate
CID 45116340
methyl 2-methylpyridine-3-carboxylate
CID 7015327
ethyl 2-methyl-4-(3-nitrophenyl)-6-phenylpyridine-3-carboxylate
CID 10248079
N-(2-methylpropyl)-2-[(2-nitro-3-pyridinyl)oxy]acetamide
CID 3895625
methyl 2,4-dimethyl-5-[(3-methyl-2-pyridinyl)carbamoyl]-1H-pyrrole-3-carboxylate
CID 18106984
dimethyl 2-(2-methyl-3-pyridinyl)-1,3-oxazole-4,5-dicarboxylate
CID 102953601
N-methyl-2-nitropyridin-3-amine
CID 555983
methanol;methyl 2-methylpyridine-3-carboxylate
CID 174704345

Frequently Asked Questions

What is the IUPAC name of methyl 2-methyl-4,6-bis(2-nitro-3-pyridinyl)pyridine-3-carboxylate?
The IUPAC name of methyl 2-methyl-4,6-bis(2-nitro-3-pyridinyl)pyridine-3-carboxylate (CID 10524721) is methyl 2-methyl-4,6-bis(2-nitro-3-pyridinyl)pyridine-3-carboxylate.
What is the SMILES notation for methyl 2-methyl-4,6-bis(2-nitro-3-pyridinyl)pyridine-3-carboxylate?
The canonical SMILES for methyl 2-methyl-4,6-bis(2-nitro-3-pyridinyl)pyridine-3-carboxylate is COC(=O)c1c(-c2cccnc2[N+](=O)[O-])cc(-c2cccnc2[N+](=O)[O-])nc1C.
What is the InChIKey of methyl 2-methyl-4,6-bis(2-nitro-3-pyridinyl)pyridine-3-carboxylate?
The InChIKey is UPKBIZAUUMJKJM-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H13N5O6/c1-10-15(18(24)29-2)13(11-5-3-7-19-16(11)22(25)26)9-14(21-10)12-6-4-8-20-17(12)23(27)28/h3-9H,1-2H3.
What are the key properties of methyl 2-methyl-4,6-bis(2-nitro-3-pyridinyl)pyridine-3-carboxylate?
methyl 2-methyl-4,6-bis(2-nitro-3-pyridinyl)pyridine-3-carboxylate has a molecular weight of 395.33 g/mol, XLogP of 3.12, 5 rotatable bonds, 0 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 2-methyl-4,6-bis(2-nitro-3-pyridinyl)pyridine-3-carboxylate is sourced from PubChem (CID 10524721), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).