(2-methyl-1-nitrocyclohex-3-en-1-yl)methyl 2,2-dimethylpropanoate

C13H21NO4 — CID 546258

IUPAC(2-methyl-1-nitrocyclohex-3-en-1-yl)methyl 2,2-dimethylpropanoate
SMILESCC1C=CCCC1(COC(=O)C(C)(C)C)[N+](=O)[O-]
InChIInChI=1S/C13H21NO4/c1-10-7-5-6-8-13(10,14(16)17)9-18-11(15)12(2,3)4/h5,7,10H,6,8-9H2,1-4H3
InChIKeyKIACXDMITMZMHK-UHFFFAOYSA-N
MW255.31 g/mol
LogP2.58
Rot. Bonds3

About (2-methyl-1-nitrocyclohex-3-en-1-yl)methyl 2,2-dimethylpropanoate

(2-methyl-1-nitrocyclohex-3-en-1-yl)methyl 2,2-dimethylpropanoate (PubChem CID 546258) has the molecular formula C13H21NO4 and a molecular weight of 255.31 g/mol. Its IUPAC name is (2-methyl-1-nitrocyclohex-3-en-1-yl)methyl 2,2-dimethylpropanoate.

Molecular Properties

Compound Name(2-methyl-1-nitrocyclohex-3-en-1-yl)methyl 2,2-dimethylpropanoate
PubChem CID546258
Molecular FormulaC13H21NO4
Molecular Weight255.31 g/mol
Exact Mass255.15
IUPAC Name(2-methyl-1-nitrocyclohex-3-en-1-yl)methyl 2,2-dimethylpropanoate
SMILESCC1C=CCCC1(COC(=O)C(C)(C)C)[N+](=O)[O-]
InChIInChI=1S/C13H21NO4/c1-10-7-5-6-8-13(10,14(16)17)9-18-11(15)12(2,3)4/h5,7,10H,6,8-9H2,1-4H3
InChIKeyKIACXDMITMZMHK-UHFFFAOYSA-N
XLogP2.58
TPSA69.44 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500255.31
LogP ≤ 52.58
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of (2-methyl-1-nitrocyclohex-3-en-1-yl)methyl 2,2-dimethylpropanoate?
The IUPAC name of (2-methyl-1-nitrocyclohex-3-en-1-yl)methyl 2,2-dimethylpropanoate (CID 546258) is (2-methyl-1-nitrocyclohex-3-en-1-yl)methyl 2,2-dimethylpropanoate.
What is the SMILES notation for (2-methyl-1-nitrocyclohex-3-en-1-yl)methyl 2,2-dimethylpropanoate?
The canonical SMILES for (2-methyl-1-nitrocyclohex-3-en-1-yl)methyl 2,2-dimethylpropanoate is CC1C=CCCC1(COC(=O)C(C)(C)C)[N+](=O)[O-].
What is the InChIKey of (2-methyl-1-nitrocyclohex-3-en-1-yl)methyl 2,2-dimethylpropanoate?
The InChIKey is KIACXDMITMZMHK-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H21NO4/c1-10-7-5-6-8-13(10,14(16)17)9-18-11(15)12(2,3)4/h5,7,10H,6,8-9H2,1-4H3.
What are the key properties of (2-methyl-1-nitrocyclohex-3-en-1-yl)methyl 2,2-dimethylpropanoate?
(2-methyl-1-nitrocyclohex-3-en-1-yl)methyl 2,2-dimethylpropanoate has a molecular weight of 255.31 g/mol, XLogP of 2.58, 3 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (2-methyl-1-nitrocyclohex-3-en-1-yl)methyl 2,2-dimethylpropanoate is sourced from PubChem (CID 546258), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).