1-nitroheptyl acetate

C9H17NO4 — CID 22370913

IUPAC1-nitroheptyl acetate
SMILESCCCCCCC(OC(C)=O)[N+](=O)[O-]
InChIInChI=1S/C9H17NO4/c1-3-4-5-6-7-9(10(12)13)14-8(2)11/h9H,3-7H2,1-2H3
InChIKeyJLJCIQNWXWDVTP-UHFFFAOYSA-N
MW203.24 g/mol
LogP2.12
Rot. Bonds7

About 1-nitroheptyl acetate

1-nitroheptyl acetate (PubChem CID 22370913) has the molecular formula C9H17NO4 and a molecular weight of 203.24 g/mol. Its IUPAC name is 1-nitroheptyl acetate.

Molecular Properties

Compound Name1-nitroheptyl acetate
PubChem CID22370913
Molecular FormulaC9H17NO4
Molecular Weight203.24 g/mol
Exact Mass203.12
IUPAC Name1-nitroheptyl acetate
SMILESCCCCCCC(OC(C)=O)[N+](=O)[O-]
InChIInChI=1S/C9H17NO4/c1-3-4-5-6-7-9(10(12)13)14-8(2)11/h9H,3-7H2,1-2H3
InChIKeyJLJCIQNWXWDVTP-UHFFFAOYSA-N
XLogP2.12
TPSA69.44 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500203.24
LogP ≤ 52.12
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'het-C-het_not_in_ring', '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

1-acetyloxytetradecyl acetate
CID 88785738
pentacosan-2-yl acetate
CID 173416941
1-hydroxytetradecyl acetate
CID 6365614
[(3S)-nonan-3-yl] acetate
CID 76967958
1-iododecyl acetate
CID 155063034
2-acetyloxyhexadecanoic acid
CID 15599534
(2S)-2-acetyloxydodecanoic acid
CID 90302969
[(3S)-2-oxooctan-3-yl] acetate
CID 134963991
[(4R)-1-iodopentadecan-4-yl] acetate
CID 10386040
1-acetyloxydecyl heptanoate
CID 87914473
16-hydroxyhexadecan-8-yl acetate
CID 175427631
12-acetyloxyoctadecanoate
CID 23370708

Frequently Asked Questions

What is the IUPAC name of 1-nitroheptyl acetate?
The IUPAC name of 1-nitroheptyl acetate (CID 22370913) is 1-nitroheptyl acetate.
What is the SMILES notation for 1-nitroheptyl acetate?
The canonical SMILES for 1-nitroheptyl acetate is CCCCCCC(OC(C)=O)[N+](=O)[O-].
What is the InChIKey of 1-nitroheptyl acetate?
The InChIKey is JLJCIQNWXWDVTP-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H17NO4/c1-3-4-5-6-7-9(10(12)13)14-8(2)11/h9H,3-7H2,1-2H3.
What are the key properties of 1-nitroheptyl acetate?
1-nitroheptyl acetate has a molecular weight of 203.24 g/mol, XLogP of 2.12, 7 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-nitroheptyl acetate is sourced from PubChem (CID 22370913), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).