[3-(nitrooxymethyl)phenyl]methyl 2-[[(Z)-hept-5-enoyl]amino]acetate

C17H22N2O6 — CID 143381043

IUPAC[3-(nitrooxymethyl)phenyl]methyl 2-[[(Z)-hept-5-enoyl]amino]acetate
SMILESC/C=C\CCCC(=O)NCC(=O)OCc1cccc(CO[N+](=O)[O-])c1
InChIInChI=1S/C17H22N2O6/c1-2-3-4-5-9-16(20)18-11-17(21)24-12-14-7-6-8-15(10-14)13-25-19(22)23/h2-3,6-8,10H,4-5,9,11-13H2,1H3,(H,18,20)/b3-2-
InChIKeyAIEPPRUUIBQYQI-IHWYPQMZSA-N
MW350.37 g/mol
LogP2.30
Rot. Bonds11

About [3-(nitrooxymethyl)phenyl]methyl 2-[[(Z)-hept-5-enoyl]amino]acetate

[3-(nitrooxymethyl)phenyl]methyl 2-[[(Z)-hept-5-enoyl]amino]acetate (PubChem CID 143381043) has the molecular formula C17H22N2O6 and a molecular weight of 350.37 g/mol. Its IUPAC name is [3-(nitrooxymethyl)phenyl]methyl 2-[[(Z)-hept-5-enoyl]amino]acetate.

Molecular Properties

Compound Name[3-(nitrooxymethyl)phenyl]methyl 2-[[(Z)-hept-5-enoyl]amino]acetate
PubChem CID143381043
Molecular FormulaC17H22N2O6
Molecular Weight350.37 g/mol
Exact Mass350.15
IUPAC Name[3-(nitrooxymethyl)phenyl]methyl 2-[[(Z)-hept-5-enoyl]amino]acetate
SMILESC/C=C\CCCC(=O)NCC(=O)OCc1cccc(CO[N+](=O)[O-])c1
InChIInChI=1S/C17H22N2O6/c1-2-3-4-5-9-16(20)18-11-17(21)24-12-14-7-6-8-15(10-14)13-25-19(22)23/h2-3,6-8,10H,4-5,9,11-13H2,1H3,(H,18,20)/b3-2-
InChIKeyAIEPPRUUIBQYQI-IHWYPQMZSA-N
XLogP2.30
TPSA107.77 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds11
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500350.37
LogP ≤ 52.30
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Related Compounds

5-cyclopentylpentylbenzene;[3-(nitrooxymethyl)phenyl] 2-[[(Z)-hept-5-enoyl]amino]acetate
CID 143381220
1-[(E)-4-cyclopentylbut-3-enoxy]-3-(trifluoromethyl)benzene;(Z)-hept-5-enal;[3-(nitrooxymethyl)phenyl]methyl 2-(methylamino)acetate
CID 143381048
benzyl (Z)-hept-5-enoate
CID 163975250
[3-(nitrooxymethyl)phenyl] 2-[[(Z)-oct-5-enoyl]amino]propanoate
CID 143381328
benzyl 2-(oct-7-enoylamino)acetate
CID 71697886
2-[[(Z)-hept-5-enoyl]amino]ethyl nitrate
CID 143381490
benzyl 2-[4-(4-nitroanilino)butanoylamino]acetate
CID 29209749
5-cyclopentylpentylbenzene;2-[2-[[(Z)-hept-5-enoyl]amino]ethoxy]ethyl nitrate
CID 143381122
[3-(4-nitrophenoxy)phenyl]methyl 2-(propanoylamino)acetate
CID 5027418
2-[[4-oxo-4-[(2-oxo-2-phenylmethoxyethyl)amino]butanoyl]amino]acetic acid
CID 139916418
[3-(nitrooxymethyl)phenyl]methyl 2-[[(Z)-7-[(1R,2R,3R,5S)-3,5-dihydroxy-2-(3-oxodecyl)cyclopentyl]hept-5-enoyl]amino]propanoate
CID 15941698
[(E)-1-cyclopentyl-5-phenylpent-1-en-3-yl] 6-nitrooxyhexanoate;(Z)-N-ethylhept-5-enamide
CID 164855443

Frequently Asked Questions

What is the IUPAC name of [3-(nitrooxymethyl)phenyl]methyl 2-[[(Z)-hept-5-enoyl]amino]acetate?
The IUPAC name of [3-(nitrooxymethyl)phenyl]methyl 2-[[(Z)-hept-5-enoyl]amino]acetate (CID 143381043) is [3-(nitrooxymethyl)phenyl]methyl 2-[[(Z)-hept-5-enoyl]amino]acetate.
What is the SMILES notation for [3-(nitrooxymethyl)phenyl]methyl 2-[[(Z)-hept-5-enoyl]amino]acetate?
The canonical SMILES for [3-(nitrooxymethyl)phenyl]methyl 2-[[(Z)-hept-5-enoyl]amino]acetate is C/C=C\CCCC(=O)NCC(=O)OCc1cccc(CO[N+](=O)[O-])c1.
What is the InChIKey of [3-(nitrooxymethyl)phenyl]methyl 2-[[(Z)-hept-5-enoyl]amino]acetate?
The InChIKey is AIEPPRUUIBQYQI-IHWYPQMZSA-N. The full InChI is InChI=1S/C17H22N2O6/c1-2-3-4-5-9-16(20)18-11-17(21)24-12-14-7-6-8-15(10-14)13-25-19(22)23/h2-3,6-8,10H,4-5,9,11-13H2,1H3,(H,18,20)/b3-2-.
What are the key properties of [3-(nitrooxymethyl)phenyl]methyl 2-[[(Z)-hept-5-enoyl]amino]acetate?
[3-(nitrooxymethyl)phenyl]methyl 2-[[(Z)-hept-5-enoyl]amino]acetate has a molecular weight of 350.37 g/mol, XLogP of 2.30, 11 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for [3-(nitrooxymethyl)phenyl]methyl 2-[[(Z)-hept-5-enoyl]amino]acetate is sourced from PubChem (CID 143381043), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).