methyl 5-(methylamino)-2-[(5-methyl-3-nitroso-2-pyridinyl)oxy]benzoate;prop-2-enal

C18H19N3O5 — CID 167495938

IUPACmethyl 5-(methylamino)-2-[(5-methyl-3-nitroso-2-pyridinyl)oxy]benzoate;prop-2-enal
SMILESC=CC=O.CNc1ccc(Oc2ncc(C)cc2N=O)c(C(=O)OC)c1
InChIInChI=1S/C15H15N3O4.C3H4O/c1-9-6-12(18-20)14(17-8-9)22-13-5-4-10(16-2)7-11(13)15(19)21-3;1-2-3-4/h4-8,16H,1-3H3;2-3H,1H2
InChIKeyKTWBDCXMSPNCFY-UHFFFAOYSA-N
MW357.37 g/mol
LogP3.78
Rot. Bonds6

About methyl 5-(methylamino)-2-[(5-methyl-3-nitroso-2-pyridinyl)oxy]benzoate;prop-2-enal

methyl 5-(methylamino)-2-[(5-methyl-3-nitroso-2-pyridinyl)oxy]benzoate;prop-2-enal (PubChem CID 167495938) has the molecular formula C18H19N3O5 and a molecular weight of 357.37 g/mol. Its IUPAC name is methyl 5-(methylamino)-2-[(5-methyl-3-nitroso-2-pyridinyl)oxy]benzoate;prop-2-enal.

Molecular Properties

Compound Namemethyl 5-(methylamino)-2-[(5-methyl-3-nitroso-2-pyridinyl)oxy]benzoate;prop-2-enal
PubChem CID167495938
Molecular FormulaC18H19N3O5
Molecular Weight357.37 g/mol
Exact Mass357.13
IUPAC Namemethyl 5-(methylamino)-2-[(5-methyl-3-nitroso-2-pyridinyl)oxy]benzoate;prop-2-enal
SMILESC=CC=O.CNc1ccc(Oc2ncc(C)cc2N=O)c(C(=O)OC)c1
InChIInChI=1S/C15H15N3O4.C3H4O/c1-9-6-12(18-20)14(17-8-9)22-13-5-4-10(16-2)7-11(13)15(19)21-3;1-2-3-4/h4-8,16H,1-3H3;2-3H,1H2
InChIKeyKTWBDCXMSPNCFY-UHFFFAOYSA-N
XLogP3.78
TPSA106.95 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds6
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500357.37
LogP ≤ 53.78
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'aldehyde', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of methyl 5-(methylamino)-2-[(5-methyl-3-nitroso-2-pyridinyl)oxy]benzoate;prop-2-enal?
The IUPAC name of methyl 5-(methylamino)-2-[(5-methyl-3-nitroso-2-pyridinyl)oxy]benzoate;prop-2-enal (CID 167495938) is methyl 5-(methylamino)-2-[(5-methyl-3-nitroso-2-pyridinyl)oxy]benzoate;prop-2-enal.
What is the SMILES notation for methyl 5-(methylamino)-2-[(5-methyl-3-nitroso-2-pyridinyl)oxy]benzoate;prop-2-enal?
The canonical SMILES for methyl 5-(methylamino)-2-[(5-methyl-3-nitroso-2-pyridinyl)oxy]benzoate;prop-2-enal is C=CC=O.CNc1ccc(Oc2ncc(C)cc2N=O)c(C(=O)OC)c1.
What is the InChIKey of methyl 5-(methylamino)-2-[(5-methyl-3-nitroso-2-pyridinyl)oxy]benzoate;prop-2-enal?
The InChIKey is KTWBDCXMSPNCFY-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H15N3O4.C3H4O/c1-9-6-12(18-20)14(17-8-9)22-13-5-4-10(16-2)7-11(13)15(19)21-3;1-2-3-4/h4-8,16H,1-3H3;2-3H,1H2.
What are the key properties of methyl 5-(methylamino)-2-[(5-methyl-3-nitroso-2-pyridinyl)oxy]benzoate;prop-2-enal?
methyl 5-(methylamino)-2-[(5-methyl-3-nitroso-2-pyridinyl)oxy]benzoate;prop-2-enal has a molecular weight of 357.37 g/mol, XLogP of 3.78, 6 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 5-(methylamino)-2-[(5-methyl-3-nitroso-2-pyridinyl)oxy]benzoate;prop-2-enal is sourced from PubChem (CID 167495938), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).