2-[[(Z)-hept-5-enoyl]amino]ethyl nitrate

C9H16N2O4 — CID 143381490

IUPAC2-[[(Z)-hept-5-enoyl]amino]ethyl nitrate
SMILESC/C=C\CCCC(=O)NCCO[N+](=O)[O-]
InChIInChI=1S/C9H16N2O4/c1-2-3-4-5-6-9(12)10-7-8-15-11(13)14/h2-3H,4-8H2,1H3,(H,10,12)/b3-2-
InChIKeyOBCJWQZLQZSCSU-IHWYPQMZSA-N
MW216.24 g/mol
LogP1.06
Rot. Bonds8

About 2-[[(Z)-hept-5-enoyl]amino]ethyl nitrate

2-[[(Z)-hept-5-enoyl]amino]ethyl nitrate (PubChem CID 143381490) has the molecular formula C9H16N2O4 and a molecular weight of 216.24 g/mol. Its IUPAC name is 2-[[(Z)-hept-5-enoyl]amino]ethyl nitrate.

Molecular Properties

Compound Name2-[[(Z)-hept-5-enoyl]amino]ethyl nitrate
PubChem CID143381490
Molecular FormulaC9H16N2O4
Molecular Weight216.24 g/mol
Exact Mass216.11
IUPAC Name2-[[(Z)-hept-5-enoyl]amino]ethyl nitrate
SMILESC/C=C\CCCC(=O)NCCO[N+](=O)[O-]
InChIInChI=1S/C9H16N2O4/c1-2-3-4-5-6-9(12)10-7-8-15-11(13)14/h2-3H,4-8H2,1H3,(H,10,12)/b3-2-
InChIKeyOBCJWQZLQZSCSU-IHWYPQMZSA-N
XLogP1.06
TPSA81.47 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds8
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500216.24
LogP ≤ 51.06
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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

3-[1-[3-[[(Z)-hept-5-enoyl]amino]propyl]piperidin-4-yl]propyl nitrate
CID 143381167
1-[[(Z)-hept-5-enoyl]amino]propan-2-yl nitrate
CID 143381067
5-cyclopentylpentylbenzene;2-[2-[[(Z)-hept-5-enoyl]amino]ethoxy]ethyl nitrate
CID 143381122
N,N'-bis[(E)-dec-8-enyl]hexanediamide
CID 101279972
N,N'-bis[(E)-undec-9-enyl]hexanediamide
CID 101279982
4-nitrooxybutyl 4-amino-2-[[(Z)-hept-5-enoyl]amino]-4-oxobutanoate
CID 143381173
[6-(3-methylbutylamino)-6-oxohexyl] nitrate
CID 134467256
[4-(methylamino)-4-oxobutyl] nitrate
CID 87324405
1-chloro-3-[(E)-4-cyclopentylbut-3-enoxy]benzene;2-[2-[[(Z)-hept-5-enoyl]amino]ethoxy]ethyl nitrate
CID 143381133
2-[[(5Z,8Z,11Z,14Z)-icosa-5,8,11,14-tetraenoyl]amino]ethyl hydrogen phosphate
CID 56928134
[3-(nitrooxymethyl)phenyl]methyl 2-[[(Z)-hept-5-enoyl]amino]acetate
CID 143381043
1-[(E)-4-cyclopentylbut-3-enoxy]-3-(trifluoromethyl)benzene;2-[2-[[(Z)-hept-5-enoyl]amino]ethoxy]ethyl nitrate
CID 143381080

Frequently Asked Questions

What is the IUPAC name of 2-[[(Z)-hept-5-enoyl]amino]ethyl nitrate?
The IUPAC name of 2-[[(Z)-hept-5-enoyl]amino]ethyl nitrate (CID 143381490) is 2-[[(Z)-hept-5-enoyl]amino]ethyl nitrate.
What is the SMILES notation for 2-[[(Z)-hept-5-enoyl]amino]ethyl nitrate?
The canonical SMILES for 2-[[(Z)-hept-5-enoyl]amino]ethyl nitrate is C/C=C\CCCC(=O)NCCO[N+](=O)[O-].
What is the InChIKey of 2-[[(Z)-hept-5-enoyl]amino]ethyl nitrate?
The InChIKey is OBCJWQZLQZSCSU-IHWYPQMZSA-N. The full InChI is InChI=1S/C9H16N2O4/c1-2-3-4-5-6-9(12)10-7-8-15-11(13)14/h2-3H,4-8H2,1H3,(H,10,12)/b3-2-.
What are the key properties of 2-[[(Z)-hept-5-enoyl]amino]ethyl nitrate?
2-[[(Z)-hept-5-enoyl]amino]ethyl nitrate has a molecular weight of 216.24 g/mol, XLogP of 1.06, 8 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[(Z)-hept-5-enoyl]amino]ethyl nitrate is sourced from PubChem (CID 143381490), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).