1-[[(Z)-hept-5-enoyl]amino]propan-2-yl nitrate

C10H18N2O4 — CID 143381067

IUPAC1-[[(Z)-hept-5-enoyl]amino]propan-2-yl nitrate
SMILESC/C=C\CCCC(=O)NCC(C)O[N+](=O)[O-]
InChIInChI=1S/C10H18N2O4/c1-3-4-5-6-7-10(13)11-8-9(2)16-12(14)15/h3-4,9H,5-8H2,1-2H3,(H,11,13)/b4-3-
InChIKeyOCZALFKVEDFPJX-ARJAWSKDSA-N
MW230.26 g/mol
LogP1.45
Rot. Bonds8

About 1-[[(Z)-hept-5-enoyl]amino]propan-2-yl nitrate

1-[[(Z)-hept-5-enoyl]amino]propan-2-yl nitrate (PubChem CID 143381067) has the molecular formula C10H18N2O4 and a molecular weight of 230.26 g/mol. Its IUPAC name is 1-[[(Z)-hept-5-enoyl]amino]propan-2-yl nitrate.

Molecular Properties

Compound Name1-[[(Z)-hept-5-enoyl]amino]propan-2-yl nitrate
PubChem CID143381067
Molecular FormulaC10H18N2O4
Molecular Weight230.26 g/mol
Exact Mass230.13
IUPAC Name1-[[(Z)-hept-5-enoyl]amino]propan-2-yl nitrate
SMILESC/C=C\CCCC(=O)NCC(C)O[N+](=O)[O-]
InChIInChI=1S/C10H18N2O4/c1-3-4-5-6-7-10(13)11-8-9(2)16-12(14)15/h3-4,9H,5-8H2,1-2H3,(H,11,13)/b4-3-
InChIKeyOCZALFKVEDFPJX-ARJAWSKDSA-N
XLogP1.45
TPSA81.47 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds8
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500230.26
LogP ≤ 51.45
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

2-[[(Z)-hept-5-enoyl]amino]ethyl nitrate
CID 143381490
1-[7-[(1R,2R,3R,5S)-3,5-dihydroxy-2-[(3R)-3-hydroxy-5-phenylpentyl]cyclopentyl]hept-5-enoylamino]propan-2-yl nitrate
CID 90817304
N,N'-bis(2-hydroxypropyl)octadec-9-enediamide
CID 76514668
(E)-2-methylnon-7-en-3-one
CID 88707157
N,N'-bis[(E)-dec-8-enyl]hexanediamide
CID 101279972
N,N'-bis[(E)-undec-9-enyl]hexanediamide
CID 101279982
4-amino-N-(2-methoxypropyl)butanamide
CID 102694810
1-hydroxyethyl (Z)-hept-5-enoate
CID 142426639
4-nitrooxybutyl 4-amino-2-[[(Z)-hept-5-enoyl]amino]-4-oxobutanoate
CID 143381173
[3-(nitrooxymethyl)phenyl]methyl 2-[[(Z)-hept-5-enoyl]amino]acetate
CID 143381043
methyl undeca-5,9-dienoate
CID 57288687
7-nitrooxy-3-oxooctanoic acid
CID 87498204

Frequently Asked Questions

What is the IUPAC name of 1-[[(Z)-hept-5-enoyl]amino]propan-2-yl nitrate?
The IUPAC name of 1-[[(Z)-hept-5-enoyl]amino]propan-2-yl nitrate (CID 143381067) is 1-[[(Z)-hept-5-enoyl]amino]propan-2-yl nitrate.
What is the SMILES notation for 1-[[(Z)-hept-5-enoyl]amino]propan-2-yl nitrate?
The canonical SMILES for 1-[[(Z)-hept-5-enoyl]amino]propan-2-yl nitrate is C/C=C\CCCC(=O)NCC(C)O[N+](=O)[O-].
What is the InChIKey of 1-[[(Z)-hept-5-enoyl]amino]propan-2-yl nitrate?
The InChIKey is OCZALFKVEDFPJX-ARJAWSKDSA-N. The full InChI is InChI=1S/C10H18N2O4/c1-3-4-5-6-7-10(13)11-8-9(2)16-12(14)15/h3-4,9H,5-8H2,1-2H3,(H,11,13)/b4-3-.
What are the key properties of 1-[[(Z)-hept-5-enoyl]amino]propan-2-yl nitrate?
1-[[(Z)-hept-5-enoyl]amino]propan-2-yl nitrate has a molecular weight of 230.26 g/mol, XLogP of 1.45, 8 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[[(Z)-hept-5-enoyl]amino]propan-2-yl nitrate is sourced from PubChem (CID 143381067), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).