(3,3-dimethylcyclobutyl) (4-nitrophenyl) carbonate

C13H15NO5 — CID 138719242

IUPAC(3,3-dimethylcyclobutyl) (4-nitrophenyl) carbonate
SMILESCC1(C)CC(OC(=O)Oc2ccc([N+](=O)[O-])cc2)C1
InChIInChI=1S/C13H15NO5/c1-13(2)7-11(8-13)19-12(15)18-10-5-3-9(4-6-10)14(16)17/h3-6,11H,7-8H2,1-2H3
InChIKeyNEUCWSZTNULFJE-UHFFFAOYSA-N
MW265.27 g/mol
LogP3.30
Rot. Bonds3

About (3,3-dimethylcyclobutyl) (4-nitrophenyl) carbonate

(3,3-dimethylcyclobutyl) (4-nitrophenyl) carbonate (PubChem CID 138719242) has the molecular formula C13H15NO5 and a molecular weight of 265.27 g/mol. Its IUPAC name is (3,3-dimethylcyclobutyl) (4-nitrophenyl) carbonate.

Molecular Properties

Compound Name(3,3-dimethylcyclobutyl) (4-nitrophenyl) carbonate
PubChem CID138719242
Molecular FormulaC13H15NO5
Molecular Weight265.27 g/mol
Exact Mass265.10
IUPAC Name(3,3-dimethylcyclobutyl) (4-nitrophenyl) carbonate
SMILESCC1(C)CC(OC(=O)Oc2ccc([N+](=O)[O-])cc2)C1
InChIInChI=1S/C13H15NO5/c1-13(2)7-11(8-13)19-12(15)18-10-5-3-9(4-6-10)14(16)17/h3-6,11H,7-8H2,1-2H3
InChIKeyNEUCWSZTNULFJE-UHFFFAOYSA-N
XLogP3.30
TPSA78.67 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500265.27
LogP ≤ 53.30
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

(3-methyloxetan-2-yl) (4-nitrophenyl) carbonate
CID 155676835
(3-methyl-3,3a,4,5,6,7a-hexahydro-2H-furo[2,3-b]pyran-5-yl) (4-nitrophenyl) carbonate
CID 118521052
[(3aS,4aR,8S,8aR,8bR)-6,6-dimethyl-2,3a,4a,5,7,8,8a,8b-octahydro-1H-furo[2,3-b][1]benzofuran-8-yl] (4-nitrophenyl) carbonate
CID 73292703
[1,1,1,3,3,3-hexadeuterio-2-(trideuteriomethyl)propan-2-yl] (4-nitrophenyl) carbonate
CID 45038528
[(1R,2R)-2-aminocyclopentyl] (4-nitrophenyl) carbonate
CID 163959997
(4-nitrophenyl) 4-ethoxycarbonyloxybenzoate
CID 139788596
decyl (4-nitrophenyl) carbonate
CID 139808256
tert-butyl (4-nitrophenyl) carbonate;ethane
CID 143603292
(4-nitrophenyl) (1-sulfanylcyclopentyl)methyl carbonate
CID 129046819
bis(4-nitrophenyl) carbonate;propanedioic acid
CID 87576808
bis(4-nitrophenyl) cubane-1,4-dicarboxylate
CID 10670458
[(2S)-3-methylbutan-2-yl] (4-nitrophenyl) carbonate
CID 138719949

Frequently Asked Questions

What is the IUPAC name of (3,3-dimethylcyclobutyl) (4-nitrophenyl) carbonate?
The IUPAC name of (3,3-dimethylcyclobutyl) (4-nitrophenyl) carbonate (CID 138719242) is (3,3-dimethylcyclobutyl) (4-nitrophenyl) carbonate.
What is the SMILES notation for (3,3-dimethylcyclobutyl) (4-nitrophenyl) carbonate?
The canonical SMILES for (3,3-dimethylcyclobutyl) (4-nitrophenyl) carbonate is CC1(C)CC(OC(=O)Oc2ccc([N+](=O)[O-])cc2)C1.
What is the InChIKey of (3,3-dimethylcyclobutyl) (4-nitrophenyl) carbonate?
The InChIKey is NEUCWSZTNULFJE-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H15NO5/c1-13(2)7-11(8-13)19-12(15)18-10-5-3-9(4-6-10)14(16)17/h3-6,11H,7-8H2,1-2H3.
What are the key properties of (3,3-dimethylcyclobutyl) (4-nitrophenyl) carbonate?
(3,3-dimethylcyclobutyl) (4-nitrophenyl) carbonate has a molecular weight of 265.27 g/mol, XLogP of 3.30, 3 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (3,3-dimethylcyclobutyl) (4-nitrophenyl) carbonate is sourced from PubChem (CID 138719242), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).