methyl (E)-5-[2-[methyl(nitroso)amino]phenyl]pent-3-enoate

C13H16N2O3 — CID 172777186

IUPACmethyl (E)-5-[2-[methyl(nitroso)amino]phenyl]pent-3-enoate
SMILESCOC(=O)C/C=C/Cc1ccccc1N(C)N=O
InChIInChI=1S/C13H16N2O3/c1-15(14-17)12-9-5-3-7-11(12)8-4-6-10-13(16)18-2/h3-7,9H,8,10H2,1-2H3/b6-4+
InChIKeyNTKUZNHSPXDPOK-GQCTYLIASA-N
MW248.28 g/mol
LogP2.47
Rot. Bonds6

About methyl (E)-5-[2-[methyl(nitroso)amino]phenyl]pent-3-enoate

methyl (E)-5-[2-[methyl(nitroso)amino]phenyl]pent-3-enoate (PubChem CID 172777186) has the molecular formula C13H16N2O3 and a molecular weight of 248.28 g/mol. Its IUPAC name is methyl (E)-5-[2-[methyl(nitroso)amino]phenyl]pent-3-enoate.

Molecular Properties

Compound Namemethyl (E)-5-[2-[methyl(nitroso)amino]phenyl]pent-3-enoate
PubChem CID172777186
Molecular FormulaC13H16N2O3
Molecular Weight248.28 g/mol
Exact Mass248.12
IUPAC Namemethyl (E)-5-[2-[methyl(nitroso)amino]phenyl]pent-3-enoate
SMILESCOC(=O)C/C=C/Cc1ccccc1N(C)N=O
InChIInChI=1S/C13H16N2O3/c1-15(14-17)12-9-5-3-7-11(12)8-4-6-10-13(16)18-2/h3-7,9H,8,10H2,1-2H3/b6-4+
InChIKeyNTKUZNHSPXDPOK-GQCTYLIASA-N
XLogP2.47
TPSA58.97 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500248.28
LogP ≤ 52.47
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'isolated_alkene', 'substructure': 'N/A'}, {'alert_name': 'N-nitroso', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Related Compounds

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CID 101147955
methyl (Z)-5-(4-hydroxyphenyl)pent-3-enoate
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methyl 2-[2-[bis(2-methoxy-2-oxoethyl)amino]-N-(2-methoxy-2-oxoethyl)anilino]acetate
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2-[2-[[(4-methoxy-4-oxobutyl)-methylamino]methyl]phenyl]acetic acid
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N-(2-butanoylphenyl)-N-methylnitrous amide
CID 175025042

Frequently Asked Questions

What is the IUPAC name of methyl (E)-5-[2-[methyl(nitroso)amino]phenyl]pent-3-enoate?
The IUPAC name of methyl (E)-5-[2-[methyl(nitroso)amino]phenyl]pent-3-enoate (CID 172777186) is methyl (E)-5-[2-[methyl(nitroso)amino]phenyl]pent-3-enoate.
What is the SMILES notation for methyl (E)-5-[2-[methyl(nitroso)amino]phenyl]pent-3-enoate?
The canonical SMILES for methyl (E)-5-[2-[methyl(nitroso)amino]phenyl]pent-3-enoate is COC(=O)C/C=C/Cc1ccccc1N(C)N=O.
What is the InChIKey of methyl (E)-5-[2-[methyl(nitroso)amino]phenyl]pent-3-enoate?
The InChIKey is NTKUZNHSPXDPOK-GQCTYLIASA-N. The full InChI is InChI=1S/C13H16N2O3/c1-15(14-17)12-9-5-3-7-11(12)8-4-6-10-13(16)18-2/h3-7,9H,8,10H2,1-2H3/b6-4+.
What are the key properties of methyl (E)-5-[2-[methyl(nitroso)amino]phenyl]pent-3-enoate?
methyl (E)-5-[2-[methyl(nitroso)amino]phenyl]pent-3-enoate has a molecular weight of 248.28 g/mol, XLogP of 2.47, 6 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for methyl (E)-5-[2-[methyl(nitroso)amino]phenyl]pent-3-enoate is sourced from PubChem (CID 172777186), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).