methyl 4-[(5-methyl-3-nitro-2-pyridinyl)oxy]-3-prop-2-ynoxybenzoate

C17H14N2O6 — CID 167495740

IUPACmethyl 4-[(5-methyl-3-nitro-2-pyridinyl)oxy]-3-prop-2-ynoxybenzoate
SMILESC#CCOc1cc(C(=O)OC)ccc1Oc1ncc(C)cc1[N+](=O)[O-]
InChIInChI=1S/C17H14N2O6/c1-4-7-24-15-9-12(17(20)23-3)5-6-14(15)25-16-13(19(21)22)8-11(2)10-18-16/h1,5-6,8-10H,7H2,2-3H3
InChIKeyCYVQKHFPXSYTRU-UHFFFAOYSA-N
MW342.31 g/mol
LogP2.89
Rot. Bonds6

About methyl 4-[(5-methyl-3-nitro-2-pyridinyl)oxy]-3-prop-2-ynoxybenzoate

methyl 4-[(5-methyl-3-nitro-2-pyridinyl)oxy]-3-prop-2-ynoxybenzoate (PubChem CID 167495740) has the molecular formula C17H14N2O6 and a molecular weight of 342.31 g/mol. Its IUPAC name is methyl 4-[(5-methyl-3-nitro-2-pyridinyl)oxy]-3-prop-2-ynoxybenzoate.

Molecular Properties

Compound Namemethyl 4-[(5-methyl-3-nitro-2-pyridinyl)oxy]-3-prop-2-ynoxybenzoate
PubChem CID167495740
Molecular FormulaC17H14N2O6
Molecular Weight342.31 g/mol
Exact Mass342.09
IUPAC Namemethyl 4-[(5-methyl-3-nitro-2-pyridinyl)oxy]-3-prop-2-ynoxybenzoate
SMILESC#CCOc1cc(C(=O)OC)ccc1Oc1ncc(C)cc1[N+](=O)[O-]
InChIInChI=1S/C17H14N2O6/c1-4-7-24-15-9-12(17(20)23-3)5-6-14(15)25-16-13(19(21)22)8-11(2)10-18-16/h1,5-6,8-10H,7H2,2-3H3
InChIKeyCYVQKHFPXSYTRU-UHFFFAOYSA-N
XLogP2.89
TPSA100.79 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500342.31
LogP ≤ 52.89
H-Bond Donors ≤ 50
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'}, {'alert_name': 'triple_bond', 'substructure': 'N/A'}

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Related Compounds

methyl 3-nitro-4-prop-2-ynoxybenzoate
CID 121222954
methyl 4-[(5-methyl-3-nitro-2-pyridinyl)oxy]benzoate
CID 66277880
(E)-N-[4-[(5-methyl-3-nitro-2-pyridinyl)oxy]phenyl]-4-prop-2-ynoxybut-2-enamide
CID 167495751
ethane;methyl 3-methoxy-4-prop-2-ynoxybenzoate
CID 156726713
(E)-4-bromo-N-[3-methoxy-4-[(5-methyl-3-nitro-2-pyridinyl)oxy]phenyl]but-2-enamide
CID 167495872
methyl 3-(4-methyl-2-nitrophenoxy)benzoate
CID 133413619
methyl 3-nitro-4-(trimethylsilylmethoxy)benzoate
CID 56529289
N-[3-cyano-4-[(5-methyl-3-nitro-2-pyridinyl)oxy]phenyl]prop-2-enamide
CID 167495922
2-methyl-3-[(5-methyl-3-nitro-2-pyridinyl)oxy]phenol
CID 66280066
methyl 6-methoxy-5-nitropyridine-3-carboxylate
CID 2746880
5-methyl-3-nitro-2-phenoxypyridine
CID 143610713
methyl 3-(4-methoxybutoxy)-4-nitrobenzoate
CID 23286730

Frequently Asked Questions

What is the IUPAC name of methyl 4-[(5-methyl-3-nitro-2-pyridinyl)oxy]-3-prop-2-ynoxybenzoate?
The IUPAC name of methyl 4-[(5-methyl-3-nitro-2-pyridinyl)oxy]-3-prop-2-ynoxybenzoate (CID 167495740) is methyl 4-[(5-methyl-3-nitro-2-pyridinyl)oxy]-3-prop-2-ynoxybenzoate.
What is the SMILES notation for methyl 4-[(5-methyl-3-nitro-2-pyridinyl)oxy]-3-prop-2-ynoxybenzoate?
The canonical SMILES for methyl 4-[(5-methyl-3-nitro-2-pyridinyl)oxy]-3-prop-2-ynoxybenzoate is C#CCOc1cc(C(=O)OC)ccc1Oc1ncc(C)cc1[N+](=O)[O-].
What is the InChIKey of methyl 4-[(5-methyl-3-nitro-2-pyridinyl)oxy]-3-prop-2-ynoxybenzoate?
The InChIKey is CYVQKHFPXSYTRU-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H14N2O6/c1-4-7-24-15-9-12(17(20)23-3)5-6-14(15)25-16-13(19(21)22)8-11(2)10-18-16/h1,5-6,8-10H,7H2,2-3H3.
What are the key properties of methyl 4-[(5-methyl-3-nitro-2-pyridinyl)oxy]-3-prop-2-ynoxybenzoate?
methyl 4-[(5-methyl-3-nitro-2-pyridinyl)oxy]-3-prop-2-ynoxybenzoate has a molecular weight of 342.31 g/mol, XLogP of 2.89, 6 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 4-[(5-methyl-3-nitro-2-pyridinyl)oxy]-3-prop-2-ynoxybenzoate is sourced from PubChem (CID 167495740), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).