(1,7,7-trimethyl-2-bicyclo[2.2.1]hept-2-enyl) 4-nitrobutanoate

C14H21NO4 — CID 592411

IUPAC(1,7,7-trimethyl-2-bicyclo[2.2.1]hept-2-enyl) 4-nitrobutanoate
SMILESCC12CCC(C=C1OC(=O)CCC[N+](=O)[O-])C2(C)C
InChIInChI=1S/C14H21NO4/c1-13(2)10-6-7-14(13,3)11(9-10)19-12(16)5-4-8-15(17)18/h9-10H,4-8H2,1-3H3
InChIKeyVBNIQSKEDSJDGZ-UHFFFAOYSA-N
MW267.32 g/mol
LogP2.93
Rot. Bonds5

About (1,7,7-trimethyl-2-bicyclo[2.2.1]hept-2-enyl) 4-nitrobutanoate

(1,7,7-trimethyl-2-bicyclo[2.2.1]hept-2-enyl) 4-nitrobutanoate (PubChem CID 592411) has the molecular formula C14H21NO4 and a molecular weight of 267.32 g/mol. Its IUPAC name is (1,7,7-trimethyl-2-bicyclo[2.2.1]hept-2-enyl) 4-nitrobutanoate.

Molecular Properties

Compound Name(1,7,7-trimethyl-2-bicyclo[2.2.1]hept-2-enyl) 4-nitrobutanoate
PubChem CID592411
Molecular FormulaC14H21NO4
Molecular Weight267.32 g/mol
Exact Mass267.15
IUPAC Name(1,7,7-trimethyl-2-bicyclo[2.2.1]hept-2-enyl) 4-nitrobutanoate
SMILESCC12CCC(C=C1OC(=O)CCC[N+](=O)[O-])C2(C)C
InChIInChI=1S/C14H21NO4/c1-13(2)10-6-7-14(13,3)11(9-10)19-12(16)5-4-8-15(17)18/h9-10H,4-8H2,1-3H3
InChIKeyVBNIQSKEDSJDGZ-UHFFFAOYSA-N
XLogP2.93
TPSA69.44 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500267.32
LogP ≤ 52.93
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'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 (1,7,7-trimethyl-2-bicyclo[2.2.1]hept-2-enyl) 4-nitrobutanoate?
The IUPAC name of (1,7,7-trimethyl-2-bicyclo[2.2.1]hept-2-enyl) 4-nitrobutanoate (CID 592411) is (1,7,7-trimethyl-2-bicyclo[2.2.1]hept-2-enyl) 4-nitrobutanoate.
What is the SMILES notation for (1,7,7-trimethyl-2-bicyclo[2.2.1]hept-2-enyl) 4-nitrobutanoate?
The canonical SMILES for (1,7,7-trimethyl-2-bicyclo[2.2.1]hept-2-enyl) 4-nitrobutanoate is CC12CCC(C=C1OC(=O)CCC[N+](=O)[O-])C2(C)C.
What is the InChIKey of (1,7,7-trimethyl-2-bicyclo[2.2.1]hept-2-enyl) 4-nitrobutanoate?
The InChIKey is VBNIQSKEDSJDGZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H21NO4/c1-13(2)10-6-7-14(13,3)11(9-10)19-12(16)5-4-8-15(17)18/h9-10H,4-8H2,1-3H3.
What are the key properties of (1,7,7-trimethyl-2-bicyclo[2.2.1]hept-2-enyl) 4-nitrobutanoate?
(1,7,7-trimethyl-2-bicyclo[2.2.1]hept-2-enyl) 4-nitrobutanoate has a molecular weight of 267.32 g/mol, XLogP of 2.93, 5 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (1,7,7-trimethyl-2-bicyclo[2.2.1]hept-2-enyl) 4-nitrobutanoate is sourced from PubChem (CID 592411), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).