(2-chloro-7-nitrooxyoctan-2-yl) hydrogen carbonate

C9H16ClNO6 — CID 87571563

IUPAC(2-chloro-7-nitrooxyoctan-2-yl) hydrogen carbonate
SMILESCC(CCCCC(C)(Cl)OC(=O)O)O[N+](=O)[O-]
InChIInChI=1S/C9H16ClNO6/c1-7(17-11(14)15)5-3-4-6-9(2,10)16-8(12)13/h7H,3-6H2,1-2H3,(H,12,13)
InChIKeyJHNWLPPOSYCSGM-UHFFFAOYSA-N
MW269.68 g/mol
LogP2.79
Rot. Bonds8

About (2-chloro-7-nitrooxyoctan-2-yl) hydrogen carbonate

(2-chloro-7-nitrooxyoctan-2-yl) hydrogen carbonate (PubChem CID 87571563) has the molecular formula C9H16ClNO6 and a molecular weight of 269.68 g/mol. Its IUPAC name is (2-chloro-7-nitrooxyoctan-2-yl) hydrogen carbonate.

Molecular Properties

Compound Name(2-chloro-7-nitrooxyoctan-2-yl) hydrogen carbonate
PubChem CID87571563
Molecular FormulaC9H16ClNO6
Molecular Weight269.68 g/mol
Exact Mass269.07
IUPAC Name(2-chloro-7-nitrooxyoctan-2-yl) hydrogen carbonate
SMILESCC(CCCCC(C)(Cl)OC(=O)O)O[N+](=O)[O-]
InChIInChI=1S/C9H16ClNO6/c1-7(17-11(14)15)5-3-4-6-9(2,10)16-8(12)13/h7H,3-6H2,1-2H3,(H,12,13)
InChIKeyJHNWLPPOSYCSGM-UHFFFAOYSA-N
XLogP2.79
TPSA98.90 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds8
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

[(7R)-1-chloro-7-nitrooxyoctyl] hydrogen carbonate
CID 87571565
7-nitrooxy-3-oxooctanoic acid
CID 87498204
4-hydroxybutan-2-yl nitrate
CID 122699892
5-methoxyhexan-2-yl nitrate
CID 20669423
1,2-dichloropropan-2-yl hydrogen carbonate
CID 88841599
[5-hydroxy-5-(nitromethyl)nonan-2-yl] nitrate
CID 177458309
5-methylheptan-2-yl nitrate
CID 139910400
[(2R,4R)-4-nitrooxypentan-2-yl] nitrate;hydrate
CID 165359880
[(2S,3S)-3-hydroxybutan-2-yl] nitrate
CID 131435010
(4-nitrophenyl) 5-nitrooxyhexanoate
CID 87101565
1-trimethylsilylpropan-2-yl nitrate
CID 142640310
di(heptan-2-yloxy)-oxoazanium
CID 57155289

Frequently Asked Questions

What is the IUPAC name of (2-chloro-7-nitrooxyoctan-2-yl) hydrogen carbonate?
The IUPAC name of (2-chloro-7-nitrooxyoctan-2-yl) hydrogen carbonate (CID 87571563) is (2-chloro-7-nitrooxyoctan-2-yl) hydrogen carbonate.
What is the SMILES notation for (2-chloro-7-nitrooxyoctan-2-yl) hydrogen carbonate?
The canonical SMILES for (2-chloro-7-nitrooxyoctan-2-yl) hydrogen carbonate is CC(CCCCC(C)(Cl)OC(=O)O)O[N+](=O)[O-].
What is the InChIKey of (2-chloro-7-nitrooxyoctan-2-yl) hydrogen carbonate?
The InChIKey is JHNWLPPOSYCSGM-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H16ClNO6/c1-7(17-11(14)15)5-3-4-6-9(2,10)16-8(12)13/h7H,3-6H2,1-2H3,(H,12,13).
What are the key properties of (2-chloro-7-nitrooxyoctan-2-yl) hydrogen carbonate?
(2-chloro-7-nitrooxyoctan-2-yl) hydrogen carbonate has a molecular weight of 269.68 g/mol, XLogP of 2.79, 8 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (2-chloro-7-nitrooxyoctan-2-yl) hydrogen carbonate is sourced from PubChem (CID 87571563), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).