(4-carbamoyl-4-ethylhexyl) nitrate

C9H18N2O4 — CID 87323993

IUPAC(4-carbamoyl-4-ethylhexyl) nitrate
SMILESCCC(CC)(CCCO[N+](=O)[O-])C(N)=O
InChIInChI=1S/C9H18N2O4/c1-3-9(4-2,8(10)12)6-5-7-15-11(13)14/h3-7H2,1-2H3,(H2,10,12)
InChIKeyJWRNTPBFTFFTSP-UHFFFAOYSA-N
MW218.25 g/mol
LogP1.27
Rot. Bonds8

About (4-carbamoyl-4-ethylhexyl) nitrate

(4-carbamoyl-4-ethylhexyl) nitrate (PubChem CID 87323993) has the molecular formula C9H18N2O4 and a molecular weight of 218.25 g/mol. Its IUPAC name is (4-carbamoyl-4-ethylhexyl) nitrate.

Molecular Properties

Compound Name(4-carbamoyl-4-ethylhexyl) nitrate
PubChem CID87323993
Molecular FormulaC9H18N2O4
Molecular Weight218.25 g/mol
Exact Mass218.13
IUPAC Name(4-carbamoyl-4-ethylhexyl) nitrate
SMILESCCC(CC)(CCCO[N+](=O)[O-])C(N)=O
InChIInChI=1S/C9H18N2O4/c1-3-9(4-2,8(10)12)6-5-7-15-11(13)14/h3-7H2,1-2H3,(H2,10,12)
InChIKeyJWRNTPBFTFFTSP-UHFFFAOYSA-N
XLogP1.27
TPSA95.46 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds8
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500218.25
LogP ≤ 51.27
H-Bond Donors ≤ 51
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

6-amino-2,2-diethylhexanamide
CID 141127196
2-ethyl-2-pentylheptanamide
CID 87709137
2,2-diethyl-4-(4-nitrophenyl)butanamide
CID 174414905
1,1,4-trinitrooxybutyl nitrate
CID 18541946
6,6-dimethylheptyl nitrate
CID 58979754
3-nitrooxypropyl heptanoate
CID 143381439
2-ethyl-2-propylpentanamide
CID 10352144
phosphane;tetradecyl nitrate
CID 174825024
2-methylbutan-2-yl nitrate;pentyl nitrate
CID 174452013
(10,10-dimethyl-5-oxoundecyl) nitrate
CID 58859462
6-methoxyhexyl nitrate
CID 25193534
calcium bis(2,2-diethylhexanoate)
CID 88636538

Frequently Asked Questions

What is the IUPAC name of (4-carbamoyl-4-ethylhexyl) nitrate?
The IUPAC name of (4-carbamoyl-4-ethylhexyl) nitrate (CID 87323993) is (4-carbamoyl-4-ethylhexyl) nitrate.
What is the SMILES notation for (4-carbamoyl-4-ethylhexyl) nitrate?
The canonical SMILES for (4-carbamoyl-4-ethylhexyl) nitrate is CCC(CC)(CCCO[N+](=O)[O-])C(N)=O.
What is the InChIKey of (4-carbamoyl-4-ethylhexyl) nitrate?
The InChIKey is JWRNTPBFTFFTSP-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H18N2O4/c1-3-9(4-2,8(10)12)6-5-7-15-11(13)14/h3-7H2,1-2H3,(H2,10,12).
What are the key properties of (4-carbamoyl-4-ethylhexyl) nitrate?
(4-carbamoyl-4-ethylhexyl) nitrate has a molecular weight of 218.25 g/mol, XLogP of 1.27, 8 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (4-carbamoyl-4-ethylhexyl) nitrate is sourced from PubChem (CID 87323993), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).