[(7R)-1-chloro-7-nitrooxyoctyl] hydrogen carbonate

C9H16ClNO6 — CID 87571565

IUPAC[(7R)-1-chloro-7-nitrooxyoctyl] hydrogen carbonate
SMILESC[C@H](CCCCCC(Cl)OC(=O)O)O[N+](=O)[O-]
InChIInChI=1S/C9H16ClNO6/c1-7(17-11(14)15)5-3-2-4-6-8(10)16-9(12)13/h7-8H,2-6H2,1H3,(H,12,13)/t7-,8?/m1/s1
InChIKeyKNZBZTYDERAVAF-GVHYBUMESA-N
MW269.68 g/mol
LogP2.79
Rot. Bonds9

About [(7R)-1-chloro-7-nitrooxyoctyl] hydrogen carbonate

[(7R)-1-chloro-7-nitrooxyoctyl] hydrogen carbonate (PubChem CID 87571565) has the molecular formula C9H16ClNO6 and a molecular weight of 269.68 g/mol. Its IUPAC name is [(7R)-1-chloro-7-nitrooxyoctyl] hydrogen carbonate.

Molecular Properties

Compound Name[(7R)-1-chloro-7-nitrooxyoctyl] hydrogen carbonate
PubChem CID87571565
Molecular FormulaC9H16ClNO6
Molecular Weight269.68 g/mol
Exact Mass269.07
IUPAC Name[(7R)-1-chloro-7-nitrooxyoctyl] hydrogen carbonate
SMILESC[C@H](CCCCCC(Cl)OC(=O)O)O[N+](=O)[O-]
InChIInChI=1S/C9H16ClNO6/c1-7(17-11(14)15)5-3-2-4-6-8(10)16-9(12)13/h7-8H,2-6H2,1H3,(H,12,13)/t7-,8?/m1/s1
InChIKeyKNZBZTYDERAVAF-GVHYBUMESA-N
XLogP2.79
TPSA98.90 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds9
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500269.68
LogP ≤ 52.79
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'alkyl_halide', '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-chloro-7-nitrooxyoctan-2-yl) hydrogen carbonate
CID 87571563
7-nitrooxy-3-oxooctanoic acid
CID 87498204
1-chloroethyl [(3R)-3-nitrooxybutyl] carbonate
CID 59614875
4-hydroxybutan-2-yl nitrate
CID 122699892
heptadecan-2-yl hydrogen carbonate
CID 87300493
5-methoxyhexan-2-yl nitrate
CID 20669423
7-nitroheptan-2-yl acetate
CID 10899711
5-methylheptan-2-yl nitrate
CID 139910400
[(2R,4R)-4-nitrooxypentan-2-yl] nitrate;hydrate
CID 165359880
zinc;[(5R)-1-chloro-5,6-dinitrooxyhexyl] propanoate;dichloride
CID 158644185
1-chloropropyl nitrate
CID 18927537
di(octan-2-yloxy)-oxoazanium
CID 57229346

Frequently Asked Questions

What is the IUPAC name of [(7R)-1-chloro-7-nitrooxyoctyl] hydrogen carbonate?
The IUPAC name of [(7R)-1-chloro-7-nitrooxyoctyl] hydrogen carbonate (CID 87571565) is [(7R)-1-chloro-7-nitrooxyoctyl] hydrogen carbonate.
What is the SMILES notation for [(7R)-1-chloro-7-nitrooxyoctyl] hydrogen carbonate?
The canonical SMILES for [(7R)-1-chloro-7-nitrooxyoctyl] hydrogen carbonate is C[C@H](CCCCCC(Cl)OC(=O)O)O[N+](=O)[O-].
What is the InChIKey of [(7R)-1-chloro-7-nitrooxyoctyl] hydrogen carbonate?
The InChIKey is KNZBZTYDERAVAF-GVHYBUMESA-N. The full InChI is InChI=1S/C9H16ClNO6/c1-7(17-11(14)15)5-3-2-4-6-8(10)16-9(12)13/h7-8H,2-6H2,1H3,(H,12,13)/t7-,8?/m1/s1.
What are the key properties of [(7R)-1-chloro-7-nitrooxyoctyl] hydrogen carbonate?
[(7R)-1-chloro-7-nitrooxyoctyl] hydrogen carbonate has a molecular weight of 269.68 g/mol, XLogP of 2.79, 9 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [(7R)-1-chloro-7-nitrooxyoctyl] hydrogen carbonate is sourced from PubChem (CID 87571565), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).