7-nitroheptan-2-yl acetate

C9H17NO4 — CID 10899711

IUPAC7-nitroheptan-2-yl acetate
SMILESCC(=O)OC(C)CCCCC[N+](=O)[O-]
InChIInChI=1S/C9H17NO4/c1-8(14-9(2)11)6-4-3-5-7-10(12)13/h8H,3-7H2,1-2H3
InChIKeyYRSPQWIEZXNLLA-UHFFFAOYSA-N
MW203.24 g/mol
LogP1.78
Rot. Bonds7

About 7-nitroheptan-2-yl acetate

7-nitroheptan-2-yl acetate (PubChem CID 10899711) has the molecular formula C9H17NO4 and a molecular weight of 203.24 g/mol. Its IUPAC name is 7-nitroheptan-2-yl acetate.

Molecular Properties

Compound Name7-nitroheptan-2-yl acetate
PubChem CID10899711
Molecular FormulaC9H17NO4
Molecular Weight203.24 g/mol
Exact Mass203.12
IUPAC Name7-nitroheptan-2-yl acetate
SMILESCC(=O)OC(C)CCCCC[N+](=O)[O-]
InChIInChI=1S/C9H17NO4/c1-8(14-9(2)11)6-4-3-5-7-10(12)13/h8H,3-7H2,1-2H3
InChIKeyYRSPQWIEZXNLLA-UHFFFAOYSA-N
XLogP1.78
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 ≤ 51.78
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', '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

[(2R,6R)-6-acetyloxyheptan-2-yl] acetate
CID 100950858
pentacosan-2-yl acetate
CID 173416941
6-hydroxyhexan-2-yl acetate
CID 15812148
13-nitrotridecan-2-ol
CID 11096871
7-acetyloxyoctanoic acid
CID 14119881
[(2R)-6-bromohexan-2-yl] acetate
CID 12619445
[(2S)-8-oxooctan-2-yl] acetate
CID 72946999
[(2R)-12-oxododecan-2-yl] acetate
CID 102367359
(8-methyl-7-oxonon-8-en-2-yl) acetate
CID 118877704
hexan-2-yl acetate;methane
CID 159910641
8-oxoundecan-2-yl acetate
CID 57435735
(5R)-5-acetyloxyhexanoic acid
CID 87649956

Frequently Asked Questions

What is the IUPAC name of 7-nitroheptan-2-yl acetate?
The IUPAC name of 7-nitroheptan-2-yl acetate (CID 10899711) is 7-nitroheptan-2-yl acetate.
What is the SMILES notation for 7-nitroheptan-2-yl acetate?
The canonical SMILES for 7-nitroheptan-2-yl acetate is CC(=O)OC(C)CCCCC[N+](=O)[O-].
What is the InChIKey of 7-nitroheptan-2-yl acetate?
The InChIKey is YRSPQWIEZXNLLA-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H17NO4/c1-8(14-9(2)11)6-4-3-5-7-10(12)13/h8H,3-7H2,1-2H3.
What are the key properties of 7-nitroheptan-2-yl acetate?
7-nitroheptan-2-yl acetate has a molecular weight of 203.24 g/mol, XLogP of 1.78, 7 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 7-nitroheptan-2-yl acetate is sourced from PubChem (CID 10899711), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).