tert-butyl 1-nitro-2-phenylcyclopropane-1-carboxylate

C14H17NO4 — CID 14418478

IUPACtert-butyl 1-nitro-2-phenylcyclopropane-1-carboxylate
SMILESCC(C)(C)OC(=O)C1([N+](=O)[O-])CC1c1ccccc1
InChIInChI=1S/C14H17NO4/c1-13(2,3)19-12(16)14(15(17)18)9-11(14)10-7-5-4-6-8-10/h4-8,11H,9H2,1-3H3
InChIKeyYWXZVNHVFYYBBB-UHFFFAOYSA-N
MW263.29 g/mol
LogP2.53
Rot. Bonds3

About tert-butyl 1-nitro-2-phenylcyclopropane-1-carboxylate

tert-butyl 1-nitro-2-phenylcyclopropane-1-carboxylate (PubChem CID 14418478) has the molecular formula C14H17NO4 and a molecular weight of 263.29 g/mol. Its IUPAC name is tert-butyl 1-nitro-2-phenylcyclopropane-1-carboxylate.

Molecular Properties

Compound Nametert-butyl 1-nitro-2-phenylcyclopropane-1-carboxylate
PubChem CID14418478
Molecular FormulaC14H17NO4
Molecular Weight263.29 g/mol
Exact Mass263.12
IUPAC Nametert-butyl 1-nitro-2-phenylcyclopropane-1-carboxylate
SMILESCC(C)(C)OC(=O)C1([N+](=O)[O-])CC1c1ccccc1
InChIInChI=1S/C14H17NO4/c1-13(2,3)19-12(16)14(15(17)18)9-11(14)10-7-5-4-6-8-10/h4-8,11H,9H2,1-3H3
InChIKeyYWXZVNHVFYYBBB-UHFFFAOYSA-N
XLogP2.53
TPSA69.44 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500263.29
LogP ≤ 52.53
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 tert-butyl 1-nitro-2-phenylcyclopropane-1-carboxylate?
The IUPAC name of tert-butyl 1-nitro-2-phenylcyclopropane-1-carboxylate (CID 14418478) is tert-butyl 1-nitro-2-phenylcyclopropane-1-carboxylate.
What is the SMILES notation for tert-butyl 1-nitro-2-phenylcyclopropane-1-carboxylate?
The canonical SMILES for tert-butyl 1-nitro-2-phenylcyclopropane-1-carboxylate is CC(C)(C)OC(=O)C1([N+](=O)[O-])CC1c1ccccc1.
What is the InChIKey of tert-butyl 1-nitro-2-phenylcyclopropane-1-carboxylate?
The InChIKey is YWXZVNHVFYYBBB-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H17NO4/c1-13(2,3)19-12(16)14(15(17)18)9-11(14)10-7-5-4-6-8-10/h4-8,11H,9H2,1-3H3.
What are the key properties of tert-butyl 1-nitro-2-phenylcyclopropane-1-carboxylate?
tert-butyl 1-nitro-2-phenylcyclopropane-1-carboxylate has a molecular weight of 263.29 g/mol, XLogP of 2.53, 3 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl 1-nitro-2-phenylcyclopropane-1-carboxylate is sourced from PubChem (CID 14418478), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).