[3-(nitrooxymethyl)phenyl] 2-[[(Z)-oct-5-enoyl]amino]propanoate

C18H24N2O6 — CID 143381328

IUPAC[3-(nitrooxymethyl)phenyl] 2-[[(Z)-oct-5-enoyl]amino]propanoate
SMILESCC/C=C\CCCC(=O)NC(C)C(=O)Oc1cccc(CO[N+](=O)[O-])c1
InChIInChI=1S/C18H24N2O6/c1-3-4-5-6-7-11-17(21)19-14(2)18(22)26-16-10-8-9-15(12-16)13-25-20(23)24/h4-5,8-10,12,14H,3,6-7,11,13H2,1-2H3,(H,19,21)/b5-4-
InChIKeyXZXCMKSGHSZOOB-PLNGDYQASA-N
MW364.40 g/mol
LogP2.94
Rot. Bonds11

About [3-(nitrooxymethyl)phenyl] 2-[[(Z)-oct-5-enoyl]amino]propanoate

[3-(nitrooxymethyl)phenyl] 2-[[(Z)-oct-5-enoyl]amino]propanoate (PubChem CID 143381328) has the molecular formula C18H24N2O6 and a molecular weight of 364.40 g/mol. Its IUPAC name is [3-(nitrooxymethyl)phenyl] 2-[[(Z)-oct-5-enoyl]amino]propanoate.

Molecular Properties

Compound Name[3-(nitrooxymethyl)phenyl] 2-[[(Z)-oct-5-enoyl]amino]propanoate
PubChem CID143381328
Molecular FormulaC18H24N2O6
Molecular Weight364.40 g/mol
Exact Mass364.16
IUPAC Name[3-(nitrooxymethyl)phenyl] 2-[[(Z)-oct-5-enoyl]amino]propanoate
SMILESCC/C=C\CCCC(=O)NC(C)C(=O)Oc1cccc(CO[N+](=O)[O-])c1
InChIInChI=1S/C18H24N2O6/c1-3-4-5-6-7-11-17(21)19-14(2)18(22)26-16-10-8-9-15(12-16)13-25-20(23)24/h4-5,8-10,12,14H,3,6-7,11,13H2,1-2H3,(H,19,21)/b5-4-
InChIKeyXZXCMKSGHSZOOB-PLNGDYQASA-N
XLogP2.94
TPSA107.77 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds11
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500364.40
LogP ≤ 52.94
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'}, {'alert_name': 'phenol_ester', 'substructure': 'N/A'}

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Related Compounds

1-[(E)-4-cyclopentylbut-3-enoxy]-3-(trifluoromethyl)benzene;[3-(nitrooxymethyl)phenyl] 2-[[(Z)-oct-5-enoyl]amino]propanoate
CID 143381327
[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
[3-(nitrooxymethyl)phenyl] (Z,8R)-8,9-diethyl-12-oxononadec-5-enoate
CID 143078696
[3-(nitrooxymethyl)phenyl]methyl 2-[[(Z)-hept-5-enoyl]amino]acetate
CID 143381043
[3-(nitrooxymethyl)phenyl] 2-oxoethyl carbonate
CID 91015096
5-cyclopentylpentylbenzene;[3-(nitrooxymethyl)phenyl] 2-[[(Z)-hept-5-enoyl]amino]acetate
CID 143381220
5-cyclopentylpentylbenzene;[2-(nitrooxymethyl)phenyl] 2-[[(Z)-hept-5-enoyl]amino]propanoate
CID 143381259
[(E)-5-ethyl-2,2-difluorooct-3-enoxy]benzene;4-nitrooxybutyl 2-[[(Z)-oct-5-enoyl]amino]propanoate
CID 143381465
[2-(nitrooxymethyl)phenyl] 2-[[(Z)-7-[(1R,2R,3R,5S)-3,5-dihydroxy-2-(3-oxodecyl)cyclopentyl]hept-5-enoyl]amino]propanoate
CID 15941979
[2-(nitrooxymethyl)phenyl] 2-[[(Z)-7-[(1R,2R,3R,5S)-2-[(E,3R)-4-(3-chlorophenoxy)-3-hydroxybut-1-enyl]-3,5-dihydroxycyclopentyl]hept-5-enoyl]amino]propanoate
CID 15942539
[3-(nitrooxymethyl)phenyl] (E)-3-phenylprop-2-enoate
CID 11266534
[3-[2-hydroxy-3-(propan-2-ylamino)propoxy]phenyl]methyl nitrate
CID 13376602

Frequently Asked Questions

What is the IUPAC name of [3-(nitrooxymethyl)phenyl] 2-[[(Z)-oct-5-enoyl]amino]propanoate?
The IUPAC name of [3-(nitrooxymethyl)phenyl] 2-[[(Z)-oct-5-enoyl]amino]propanoate (CID 143381328) is [3-(nitrooxymethyl)phenyl] 2-[[(Z)-oct-5-enoyl]amino]propanoate.
What is the SMILES notation for [3-(nitrooxymethyl)phenyl] 2-[[(Z)-oct-5-enoyl]amino]propanoate?
The canonical SMILES for [3-(nitrooxymethyl)phenyl] 2-[[(Z)-oct-5-enoyl]amino]propanoate is CC/C=C\CCCC(=O)NC(C)C(=O)Oc1cccc(CO[N+](=O)[O-])c1.
What is the InChIKey of [3-(nitrooxymethyl)phenyl] 2-[[(Z)-oct-5-enoyl]amino]propanoate?
The InChIKey is XZXCMKSGHSZOOB-PLNGDYQASA-N. The full InChI is InChI=1S/C18H24N2O6/c1-3-4-5-6-7-11-17(21)19-14(2)18(22)26-16-10-8-9-15(12-16)13-25-20(23)24/h4-5,8-10,12,14H,3,6-7,11,13H2,1-2H3,(H,19,21)/b5-4-.
What are the key properties of [3-(nitrooxymethyl)phenyl] 2-[[(Z)-oct-5-enoyl]amino]propanoate?
[3-(nitrooxymethyl)phenyl] 2-[[(Z)-oct-5-enoyl]amino]propanoate has a molecular weight of 364.40 g/mol, XLogP of 2.94, 11 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for [3-(nitrooxymethyl)phenyl] 2-[[(Z)-oct-5-enoyl]amino]propanoate is sourced from PubChem (CID 143381328), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).