(1R)-1-(2-nitroethyl)-1-prop-2-enylnaphthalen-2-one

C15H15NO3 — CID 132566318

IUPAC(1R)-1-(2-nitroethyl)-1-prop-2-enylnaphthalen-2-one
SMILESC=CC[C@]1(CC[N+](=O)[O-])C(=O)C=Cc2ccccc21
InChIInChI=1S/C15H15NO3/c1-2-9-15(10-11-16(18)19)13-6-4-3-5-12(13)7-8-14(15)17/h2-8H,1,9-11H2/t15-/m1/s1
InChIKeyBJQAEJDMISRDMA-OAHLLOKOSA-N
MW257.29 g/mol
LogP2.76
Rot. Bonds5

About (1R)-1-(2-nitroethyl)-1-prop-2-enylnaphthalen-2-one

(1R)-1-(2-nitroethyl)-1-prop-2-enylnaphthalen-2-one (PubChem CID 132566318) has the molecular formula C15H15NO3 and a molecular weight of 257.29 g/mol. Its IUPAC name is (1R)-1-(2-nitroethyl)-1-prop-2-enylnaphthalen-2-one.

Molecular Properties

Compound Name(1R)-1-(2-nitroethyl)-1-prop-2-enylnaphthalen-2-one
PubChem CID132566318
Molecular FormulaC15H15NO3
Molecular Weight257.29 g/mol
Exact Mass257.11
IUPAC Name(1R)-1-(2-nitroethyl)-1-prop-2-enylnaphthalen-2-one
SMILESC=CC[C@]1(CC[N+](=O)[O-])C(=O)C=Cc2ccccc21
InChIInChI=1S/C15H15NO3/c1-2-9-15(10-11-16(18)19)13-6-4-3-5-12(13)7-8-14(15)17/h2-8H,1,9-11H2/t15-/m1/s1
InChIKeyBJQAEJDMISRDMA-OAHLLOKOSA-N
XLogP2.76
TPSA60.21 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500257.29
LogP ≤ 52.76
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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 (1R)-1-(2-nitroethyl)-1-prop-2-enylnaphthalen-2-one?
The IUPAC name of (1R)-1-(2-nitroethyl)-1-prop-2-enylnaphthalen-2-one (CID 132566318) is (1R)-1-(2-nitroethyl)-1-prop-2-enylnaphthalen-2-one.
What is the SMILES notation for (1R)-1-(2-nitroethyl)-1-prop-2-enylnaphthalen-2-one?
The canonical SMILES for (1R)-1-(2-nitroethyl)-1-prop-2-enylnaphthalen-2-one is C=CC[C@]1(CC[N+](=O)[O-])C(=O)C=Cc2ccccc21.
What is the InChIKey of (1R)-1-(2-nitroethyl)-1-prop-2-enylnaphthalen-2-one?
The InChIKey is BJQAEJDMISRDMA-OAHLLOKOSA-N. The full InChI is InChI=1S/C15H15NO3/c1-2-9-15(10-11-16(18)19)13-6-4-3-5-12(13)7-8-14(15)17/h2-8H,1,9-11H2/t15-/m1/s1.
What are the key properties of (1R)-1-(2-nitroethyl)-1-prop-2-enylnaphthalen-2-one?
(1R)-1-(2-nitroethyl)-1-prop-2-enylnaphthalen-2-one has a molecular weight of 257.29 g/mol, XLogP of 2.76, 5 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (1R)-1-(2-nitroethyl)-1-prop-2-enylnaphthalen-2-one is sourced from PubChem (CID 132566318), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).