1-nitrodec-7-en-4-one

C10H17NO3 — CID 71391657

IUPAC1-nitrodec-7-en-4-one
SMILESCCC=CCCC(=O)CCC[N+](=O)[O-]
InChIInChI=1S/C10H17NO3/c1-2-3-4-5-7-10(12)8-6-9-11(13)14/h3-4H,2,5-9H2,1H3
InChIKeyXBMFUHRVEGBCGQ-UHFFFAOYSA-N
MW199.25 g/mol
LogP2.36
Rot. Bonds8

About 1-nitrodec-7-en-4-one

1-nitrodec-7-en-4-one (PubChem CID 71391657) has the molecular formula C10H17NO3 and a molecular weight of 199.25 g/mol. Its IUPAC name is 1-nitrodec-7-en-4-one.

Molecular Properties

Compound Name1-nitrodec-7-en-4-one
PubChem CID71391657
Molecular FormulaC10H17NO3
Molecular Weight199.25 g/mol
Exact Mass199.12
IUPAC Name1-nitrodec-7-en-4-one
SMILESCCC=CCCC(=O)CCC[N+](=O)[O-]
InChIInChI=1S/C10H17NO3/c1-2-3-4-5-7-10(12)8-6-9-11(13)14/h3-4H,2,5-9H2,1H3
InChIKeyXBMFUHRVEGBCGQ-UHFFFAOYSA-N
XLogP2.36
TPSA60.21 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds8
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500199.25
LogP ≤ 52.36
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'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

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4-oxodec-7-enal
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(Z)-1-hydroxyundec-8-en-3-one
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(6E,9E,12E,15E,18E,21Z)-tetracosa-6,9,12,15,18,21-hexaen-3-one
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(E)-nonadec-12-en-9-one
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hexadec-13-ene-2,6-dione
CID 141028484
(8Z,11Z,14Z,17Z,20Z)-1-aminotricosa-8,11,14,17,20-pentaen-4-one
CID 158915698
18-nitrooctadec-9-enoic acid
CID 87276089
(8Z,11Z,14Z,17Z,20Z,23Z)-2-methylhexacosa-8,11,14,17,20,23-hexaen-5-one
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methyl 3-oxonon-6-enoate
CID 54100813
[(6Z,9Z)-3-oxododeca-6,9-dienyl] formate;[(8Z,11Z,14Z,17Z)-3-oxoicosa-8,11,14,17-tetraenyl] formate;[(6Z,9Z,12Z,15Z)-3-oxooctadeca-6,9,12,15-tetraenyl] formate;[(6Z,9Z,12Z)-3-oxopentadeca-6,9,12-trienyl] formate;[(8Z,11Z,14Z,17Z,20Z)-3-oxotricosa-8,11,14,17,20-pentaenyl] formate
CID 158032559

Frequently Asked Questions

What is the IUPAC name of 1-nitrodec-7-en-4-one?
The IUPAC name of 1-nitrodec-7-en-4-one (CID 71391657) is 1-nitrodec-7-en-4-one.
What is the SMILES notation for 1-nitrodec-7-en-4-one?
The canonical SMILES for 1-nitrodec-7-en-4-one is CCC=CCCC(=O)CCC[N+](=O)[O-].
What is the InChIKey of 1-nitrodec-7-en-4-one?
The InChIKey is XBMFUHRVEGBCGQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H17NO3/c1-2-3-4-5-7-10(12)8-6-9-11(13)14/h3-4H,2,5-9H2,1H3.
What are the key properties of 1-nitrodec-7-en-4-one?
1-nitrodec-7-en-4-one has a molecular weight of 199.25 g/mol, XLogP of 2.36, 8 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-nitrodec-7-en-4-one is sourced from PubChem (CID 71391657), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).