3-naphthalen-2-yl-4-nitrobutanal

C14H13NO3 — CID 74350095

IUPAC3-naphthalen-2-yl-4-nitrobutanal
SMILESO=CCC(C[N+](=O)[O-])c1ccc2ccccc2c1
InChIInChI=1S/C14H13NO3/c16-8-7-14(10-15(17)18)13-6-5-11-3-1-2-4-12(11)9-13/h1-6,8-9,14H,7,10H2
InChIKeySSQQZWZFWWGMTH-UHFFFAOYSA-N
MW243.26 g/mol
LogP2.79
Rot. Bonds5

About 3-naphthalen-2-yl-4-nitrobutanal

3-naphthalen-2-yl-4-nitrobutanal (PubChem CID 74350095) has the molecular formula C14H13NO3 and a molecular weight of 243.26 g/mol. Its IUPAC name is 3-naphthalen-2-yl-4-nitrobutanal.

Molecular Properties

Compound Name3-naphthalen-2-yl-4-nitrobutanal
PubChem CID74350095
Molecular FormulaC14H13NO3
Molecular Weight243.26 g/mol
Exact Mass243.09
IUPAC Name3-naphthalen-2-yl-4-nitrobutanal
SMILESO=CCC(C[N+](=O)[O-])c1ccc2ccccc2c1
InChIInChI=1S/C14H13NO3/c16-8-7-14(10-15(17)18)13-6-5-11-3-1-2-4-12(11)9-13/h1-6,8-9,14H,7,10H2
InChIKeySSQQZWZFWWGMTH-UHFFFAOYSA-N
XLogP2.79
TPSA60.21 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500243.26
LogP ≤ 52.79
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'aldehyde', '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 3-naphthalen-2-yl-4-nitrobutanal?
The IUPAC name of 3-naphthalen-2-yl-4-nitrobutanal (CID 74350095) is 3-naphthalen-2-yl-4-nitrobutanal.
What is the SMILES notation for 3-naphthalen-2-yl-4-nitrobutanal?
The canonical SMILES for 3-naphthalen-2-yl-4-nitrobutanal is O=CCC(C[N+](=O)[O-])c1ccc2ccccc2c1.
What is the InChIKey of 3-naphthalen-2-yl-4-nitrobutanal?
The InChIKey is SSQQZWZFWWGMTH-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H13NO3/c16-8-7-14(10-15(17)18)13-6-5-11-3-1-2-4-12(11)9-13/h1-6,8-9,14H,7,10H2.
What are the key properties of 3-naphthalen-2-yl-4-nitrobutanal?
3-naphthalen-2-yl-4-nitrobutanal has a molecular weight of 243.26 g/mol, XLogP of 2.79, 5 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-naphthalen-2-yl-4-nitrobutanal is sourced from PubChem (CID 74350095), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).