2-ethyl-1-methyl-4-prop-2-ynoxybenzene;4-[(3-ethyl-4-nitrophenoxy)methyl]-1-methyltriazole;2-ethyl-1-nitro-4-propoxybenzene

C35H43N5O7 — CID 164960551

IUPAC2-ethyl-1-methyl-4-prop-2-ynoxybenzene;4-[(3-ethyl-4-nitrophenoxy)methyl]-1-methyltriazole;2-ethyl-1-nitro-4-propoxybenzene
SMILESC#CCOc1ccc(C)c(CC)c1.CCCOc1ccc([N+](=O)[O-])c(CC)c1.CCc1cc(OCc2cn(C)nn2)ccc1[N+](=O)[O-]
InChIInChI=1S/C12H14N4O3.C12H14O.C11H15NO3/c1-3-9-6-11(4-5-12(9)16(17)18)19-8-10-7-15(2)14-13-10;1-4-8-13-12-7-6-10(3)11(5-2)9-12;1-3-7-15-10-5-6-11(12(13)14)9(4-2)8-10/h4-7H,3,8H2,1-2H3;1,6-7,9H,5,8H2,2-3H3;5-6,8H,3-4,7H2,1-2H3
InChIKeyBTYUYEMKIOLYTC-UHFFFAOYSA-N
MW645.76 g/mol
LogP7.38
Rot. Bonds13

About 2-ethyl-1-methyl-4-prop-2-ynoxybenzene;4-[(3-ethyl-4-nitrophenoxy)methyl]-1-methyltriazole;2-ethyl-1-nitro-4-propoxybenzene

2-ethyl-1-methyl-4-prop-2-ynoxybenzene;4-[(3-ethyl-4-nitrophenoxy)methyl]-1-methyltriazole;2-ethyl-1-nitro-4-propoxybenzene (PubChem CID 164960551) has the molecular formula C35H43N5O7 and a molecular weight of 645.76 g/mol. Its IUPAC name is 2-ethyl-1-methyl-4-prop-2-ynoxybenzene;4-[(3-ethyl-4-nitrophenoxy)methyl]-1-methyltriazole;2-ethyl-1-nitro-4-propoxybenzene.

Molecular Properties

Compound Name2-ethyl-1-methyl-4-prop-2-ynoxybenzene;4-[(3-ethyl-4-nitrophenoxy)methyl]-1-methyltriazole;2-ethyl-1-nitro-4-propoxybenzene
PubChem CID164960551
Molecular FormulaC35H43N5O7
Molecular Weight645.76 g/mol
Exact Mass645.32
IUPAC Name2-ethyl-1-methyl-4-prop-2-ynoxybenzene;4-[(3-ethyl-4-nitrophenoxy)methyl]-1-methyltriazole;2-ethyl-1-nitro-4-propoxybenzene
SMILESC#CCOc1ccc(C)c(CC)c1.CCCOc1ccc([N+](=O)[O-])c(CC)c1.CCc1cc(OCc2cn(C)nn2)ccc1[N+](=O)[O-]
InChIInChI=1S/C12H14N4O3.C12H14O.C11H15NO3/c1-3-9-6-11(4-5-12(9)16(17)18)19-8-10-7-15(2)14-13-10;1-4-8-13-12-7-6-10(3)11(5-2)9-12;1-3-7-15-10-5-6-11(12(13)14)9(4-2)8-10/h4-7H,3,8H2,1-2H3;1,6-7,9H,5,8H2,2-3H3;5-6,8H,3-4,7H2,1-2H3
InChIKeyBTYUYEMKIOLYTC-UHFFFAOYSA-N
XLogP7.38
TPSA144.68 Ų
H-Bond Donors
H-Bond Acceptors10
Rotatable Bonds13
Heavy Atoms47
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500645.76
LogP ≤ 57.38
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 1010

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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Frequently Asked Questions

What is the IUPAC name of 2-ethyl-1-methyl-4-prop-2-ynoxybenzene;4-[(3-ethyl-4-nitrophenoxy)methyl]-1-methyltriazole;2-ethyl-1-nitro-4-propoxybenzene?
The IUPAC name of 2-ethyl-1-methyl-4-prop-2-ynoxybenzene;4-[(3-ethyl-4-nitrophenoxy)methyl]-1-methyltriazole;2-ethyl-1-nitro-4-propoxybenzene (CID 164960551) is 2-ethyl-1-methyl-4-prop-2-ynoxybenzene;4-[(3-ethyl-4-nitrophenoxy)methyl]-1-methyltriazole;2-ethyl-1-nitro-4-propoxybenzene.
What is the SMILES notation for 2-ethyl-1-methyl-4-prop-2-ynoxybenzene;4-[(3-ethyl-4-nitrophenoxy)methyl]-1-methyltriazole;2-ethyl-1-nitro-4-propoxybenzene?
The canonical SMILES for 2-ethyl-1-methyl-4-prop-2-ynoxybenzene;4-[(3-ethyl-4-nitrophenoxy)methyl]-1-methyltriazole;2-ethyl-1-nitro-4-propoxybenzene is C#CCOc1ccc(C)c(CC)c1.CCCOc1ccc([N+](=O)[O-])c(CC)c1.CCc1cc(OCc2cn(C)nn2)ccc1[N+](=O)[O-].
What is the InChIKey of 2-ethyl-1-methyl-4-prop-2-ynoxybenzene;4-[(3-ethyl-4-nitrophenoxy)methyl]-1-methyltriazole;2-ethyl-1-nitro-4-propoxybenzene?
The InChIKey is BTYUYEMKIOLYTC-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H14N4O3.C12H14O.C11H15NO3/c1-3-9-6-11(4-5-12(9)16(17)18)19-8-10-7-15(2)14-13-10;1-4-8-13-12-7-6-10(3)11(5-2)9-12;1-3-7-15-10-5-6-11(12(13)14)9(4-2)8-10/h4-7H,3,8H2,1-2H3;1,6-7,9H,5,8H2,2-3H3;5-6,8H,3-4,7H2,1-2H3.
What are the key properties of 2-ethyl-1-methyl-4-prop-2-ynoxybenzene;4-[(3-ethyl-4-nitrophenoxy)methyl]-1-methyltriazole;2-ethyl-1-nitro-4-propoxybenzene?
2-ethyl-1-methyl-4-prop-2-ynoxybenzene;4-[(3-ethyl-4-nitrophenoxy)methyl]-1-methyltriazole;2-ethyl-1-nitro-4-propoxybenzene has a molecular weight of 645.76 g/mol, XLogP of 7.38, 13 rotatable bonds, 0 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for 2-ethyl-1-methyl-4-prop-2-ynoxybenzene;4-[(3-ethyl-4-nitrophenoxy)methyl]-1-methyltriazole;2-ethyl-1-nitro-4-propoxybenzene is sourced from PubChem (CID 164960551), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).