2-[(2-nitroso-2-oxoethyl)-[(4-prop-1-en-2-ylphenyl)methyl]amino]acetic acid

C14H16N2O4 — CID 89351390

IUPAC2-[(2-nitroso-2-oxoethyl)-[(4-prop-1-en-2-ylphenyl)methyl]amino]acetic acid
SMILESC=C(C)c1ccc(CN(CC(=O)O)CC(=O)N=O)cc1
InChIInChI=1S/C14H16N2O4/c1-10(2)12-5-3-11(4-6-12)7-16(9-14(18)19)8-13(17)15-20/h3-6H,1,7-9H2,2H3,(H,18,19)
InChIKeyNGUABWRJUPXRCK-UHFFFAOYSA-N
MW276.29 g/mol
LogP1.90
Rot. Bonds7

About 2-[(2-nitroso-2-oxoethyl)-[(4-prop-1-en-2-ylphenyl)methyl]amino]acetic acid

2-[(2-nitroso-2-oxoethyl)-[(4-prop-1-en-2-ylphenyl)methyl]amino]acetic acid (PubChem CID 89351390) has the molecular formula C14H16N2O4 and a molecular weight of 276.29 g/mol. Its IUPAC name is 2-[(2-nitroso-2-oxoethyl)-[(4-prop-1-en-2-ylphenyl)methyl]amino]acetic acid.

Molecular Properties

Compound Name2-[(2-nitroso-2-oxoethyl)-[(4-prop-1-en-2-ylphenyl)methyl]amino]acetic acid
PubChem CID89351390
Molecular FormulaC14H16N2O4
Molecular Weight276.29 g/mol
Exact Mass276.11
IUPAC Name2-[(2-nitroso-2-oxoethyl)-[(4-prop-1-en-2-ylphenyl)methyl]amino]acetic acid
SMILESC=C(C)c1ccc(CN(CC(=O)O)CC(=O)N=O)cc1
InChIInChI=1S/C14H16N2O4/c1-10(2)12-5-3-11(4-6-12)7-16(9-14(18)19)8-13(17)15-20/h3-6H,1,7-9H2,2H3,(H,18,19)
InChIKeyNGUABWRJUPXRCK-UHFFFAOYSA-N
XLogP1.90
TPSA87.04 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500276.29
LogP ≤ 51.90
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 2-[(2-nitroso-2-oxoethyl)-[(4-prop-1-en-2-ylphenyl)methyl]amino]acetic acid?
The IUPAC name of 2-[(2-nitroso-2-oxoethyl)-[(4-prop-1-en-2-ylphenyl)methyl]amino]acetic acid (CID 89351390) is 2-[(2-nitroso-2-oxoethyl)-[(4-prop-1-en-2-ylphenyl)methyl]amino]acetic acid.
What is the SMILES notation for 2-[(2-nitroso-2-oxoethyl)-[(4-prop-1-en-2-ylphenyl)methyl]amino]acetic acid?
The canonical SMILES for 2-[(2-nitroso-2-oxoethyl)-[(4-prop-1-en-2-ylphenyl)methyl]amino]acetic acid is C=C(C)c1ccc(CN(CC(=O)O)CC(=O)N=O)cc1.
What is the InChIKey of 2-[(2-nitroso-2-oxoethyl)-[(4-prop-1-en-2-ylphenyl)methyl]amino]acetic acid?
The InChIKey is NGUABWRJUPXRCK-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H16N2O4/c1-10(2)12-5-3-11(4-6-12)7-16(9-14(18)19)8-13(17)15-20/h3-6H,1,7-9H2,2H3,(H,18,19).
What are the key properties of 2-[(2-nitroso-2-oxoethyl)-[(4-prop-1-en-2-ylphenyl)methyl]amino]acetic acid?
2-[(2-nitroso-2-oxoethyl)-[(4-prop-1-en-2-ylphenyl)methyl]amino]acetic acid has a molecular weight of 276.29 g/mol, XLogP of 1.90, 7 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(2-nitroso-2-oxoethyl)-[(4-prop-1-en-2-ylphenyl)methyl]amino]acetic acid is sourced from PubChem (CID 89351390), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).