[2-[[5-methyl-5-(nitrooxymethyl)cyclohepta-1,3,6-trien-1-yl]carbamoyl]phenyl] acetate

C18H18N2O6 — CID 143078232

IUPAC[2-[[5-methyl-5-(nitrooxymethyl)cyclohepta-1,3,6-trien-1-yl]carbamoyl]phenyl] acetate
SMILESCC(=O)Oc1ccccc1C(=O)NC1=CC=CC(C)(CO[N+](=O)[O-])C=C1
InChIInChI=1S/C18H18N2O6/c1-13(21)26-16-8-4-3-7-15(16)17(22)19-14-6-5-10-18(2,11-9-14)12-25-20(23)24/h3-11H,12H2,1-2H3,(H,19,22)
InChIKeyIFRYVBZVXIKCST-UHFFFAOYSA-N
MW358.35 g/mol
LogP2.57
Rot. Bonds6

About [2-[[5-methyl-5-(nitrooxymethyl)cyclohepta-1,3,6-trien-1-yl]carbamoyl]phenyl] acetate

[2-[[5-methyl-5-(nitrooxymethyl)cyclohepta-1,3,6-trien-1-yl]carbamoyl]phenyl] acetate (PubChem CID 143078232) has the molecular formula C18H18N2O6 and a molecular weight of 358.35 g/mol. Its IUPAC name is [2-[[5-methyl-5-(nitrooxymethyl)cyclohepta-1,3,6-trien-1-yl]carbamoyl]phenyl] acetate.

Molecular Properties

Compound Name[2-[[5-methyl-5-(nitrooxymethyl)cyclohepta-1,3,6-trien-1-yl]carbamoyl]phenyl] acetate
PubChem CID143078232
Molecular FormulaC18H18N2O6
Molecular Weight358.35 g/mol
Exact Mass358.12
IUPAC Name[2-[[5-methyl-5-(nitrooxymethyl)cyclohepta-1,3,6-trien-1-yl]carbamoyl]phenyl] acetate
SMILESCC(=O)Oc1ccccc1C(=O)NC1=CC=CC(C)(CO[N+](=O)[O-])C=C1
InChIInChI=1S/C18H18N2O6/c1-13(21)26-16-8-4-3-7-15(16)17(22)19-14-6-5-10-18(2,11-9-14)12-25-20(23)24/h3-11H,12H2,1-2H3,(H,19,22)
InChIKeyIFRYVBZVXIKCST-UHFFFAOYSA-N
XLogP2.57
TPSA107.77 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500358.35
LogP ≤ 52.57
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}, {'alert_name': 'phenol_ester', 'substructure': 'N/A'}

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Related Compounds

[2-(5-nitrooxypentylcarbamoyl)phenyl] acetate
CID 69089144
[2-[[3-(nitrooxymethyl)phenyl]carbamoyl]phenyl] acetate
CID 11738993
[2-[(3-nitrophenyl)carbamoyl]phenyl] acetate
CID 3365473
[2-(methoxycarbamoyl)phenyl] acetate
CID 59130426
[4-(2,2-dimethylpropyl)-1-methylcyclohepta-2,4,6-trien-1-yl]methyl nitrate
CID 143025576
[2-methyl-3-(nitrooxymethyl)-1H-pyridin-2-yl] 2-acetyloxybenzoate
CID 68922480
[2-(acetylcarbamoyl)phenyl] acetate
CID 12538006
[2-[(4-iodophenyl)carbamoyl]phenyl] acetate
CID 3361929
[2-[(5-nitro-4,5-dihydro-1,3-thiazol-2-yl)carbamoyl]phenyl] acetate
CID 89347823
2-acetyloxybenzoic acid;1,3-dinitrooxypropan-2-yl nitrate
CID 87410519
zinc;bis(2-acetyloxybenzoate);dihydrate
CID 139063518
[2-[2-[2-[2-(4-nitrooxybutoxy)-2-oxoethoxy]-2-oxoethoxy]-2-oxoethoxy]-2-oxoethyl] 2-acetyloxybenzoate
CID 46913438

Frequently Asked Questions

What is the IUPAC name of [2-[[5-methyl-5-(nitrooxymethyl)cyclohepta-1,3,6-trien-1-yl]carbamoyl]phenyl] acetate?
The IUPAC name of [2-[[5-methyl-5-(nitrooxymethyl)cyclohepta-1,3,6-trien-1-yl]carbamoyl]phenyl] acetate (CID 143078232) is [2-[[5-methyl-5-(nitrooxymethyl)cyclohepta-1,3,6-trien-1-yl]carbamoyl]phenyl] acetate.
What is the SMILES notation for [2-[[5-methyl-5-(nitrooxymethyl)cyclohepta-1,3,6-trien-1-yl]carbamoyl]phenyl] acetate?
The canonical SMILES for [2-[[5-methyl-5-(nitrooxymethyl)cyclohepta-1,3,6-trien-1-yl]carbamoyl]phenyl] acetate is CC(=O)Oc1ccccc1C(=O)NC1=CC=CC(C)(CO[N+](=O)[O-])C=C1.
What is the InChIKey of [2-[[5-methyl-5-(nitrooxymethyl)cyclohepta-1,3,6-trien-1-yl]carbamoyl]phenyl] acetate?
The InChIKey is IFRYVBZVXIKCST-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H18N2O6/c1-13(21)26-16-8-4-3-7-15(16)17(22)19-14-6-5-10-18(2,11-9-14)12-25-20(23)24/h3-11H,12H2,1-2H3,(H,19,22).
What are the key properties of [2-[[5-methyl-5-(nitrooxymethyl)cyclohepta-1,3,6-trien-1-yl]carbamoyl]phenyl] acetate?
[2-[[5-methyl-5-(nitrooxymethyl)cyclohepta-1,3,6-trien-1-yl]carbamoyl]phenyl] acetate has a molecular weight of 358.35 g/mol, XLogP of 2.57, 6 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for [2-[[5-methyl-5-(nitrooxymethyl)cyclohepta-1,3,6-trien-1-yl]carbamoyl]phenyl] acetate is sourced from PubChem (CID 143078232), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).