aniline;bicyclo[2.2.1]hept-2-ene;naphthalene-2-carbaldehyde

C24H25NO — CID 158502151

IUPACaniline;bicyclo[2.2.1]hept-2-ene;naphthalene-2-carbaldehyde
SMILESC1=CC2CCC1C2.Nc1ccccc1.O=Cc1ccc2ccccc2c1
InChIInChI=1S/C11H8O.C7H10.C6H7N/c12-8-9-5-6-10-3-1-2-4-11(10)7-9;1-2-7-4-3-6(1)5-7;7-6-4-2-1-3-5-6/h1-8H;1-2,6-7H,3-5H2;1-5H,7H2
InChIKeyHKAFSAYRKCTPAT-UHFFFAOYSA-N
MW343.47 g/mol
LogP5.89
Rot. Bonds1

About aniline;bicyclo[2.2.1]hept-2-ene;naphthalene-2-carbaldehyde

aniline;bicyclo[2.2.1]hept-2-ene;naphthalene-2-carbaldehyde (PubChem CID 158502151) has the molecular formula C24H25NO and a molecular weight of 343.47 g/mol. Its IUPAC name is aniline;bicyclo[2.2.1]hept-2-ene;naphthalene-2-carbaldehyde.

Molecular Properties

Compound Nameaniline;bicyclo[2.2.1]hept-2-ene;naphthalene-2-carbaldehyde
PubChem CID158502151
Molecular FormulaC24H25NO
Molecular Weight343.47 g/mol
Exact Mass343.19
IUPAC Nameaniline;bicyclo[2.2.1]hept-2-ene;naphthalene-2-carbaldehyde
SMILESC1=CC2CCC1C2.Nc1ccccc1.O=Cc1ccc2ccccc2c1
InChIInChI=1S/C11H8O.C7H10.C6H7N/c12-8-9-5-6-10-3-1-2-4-11(10)7-9;1-2-7-4-3-6(1)5-7;7-6-4-2-1-3-5-6/h1-8H;1-2,6-7H,3-5H2;1-5H,7H2
InChIKeyHKAFSAYRKCTPAT-UHFFFAOYSA-N
XLogP5.89
TPSA43.09 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds1
Heavy Atoms26
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500343.47
LogP ≤ 55.89
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'aldehyde', 'substructure': 'N/A'}, {'alert_name': 'aniline', 'substructure': 'N/A'}, {'alert_name': 'isolated_alkene', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of aniline;bicyclo[2.2.1]hept-2-ene;naphthalene-2-carbaldehyde?
The IUPAC name of aniline;bicyclo[2.2.1]hept-2-ene;naphthalene-2-carbaldehyde (CID 158502151) is aniline;bicyclo[2.2.1]hept-2-ene;naphthalene-2-carbaldehyde.
What is the SMILES notation for aniline;bicyclo[2.2.1]hept-2-ene;naphthalene-2-carbaldehyde?
The canonical SMILES for aniline;bicyclo[2.2.1]hept-2-ene;naphthalene-2-carbaldehyde is C1=CC2CCC1C2.Nc1ccccc1.O=Cc1ccc2ccccc2c1.
What is the InChIKey of aniline;bicyclo[2.2.1]hept-2-ene;naphthalene-2-carbaldehyde?
The InChIKey is HKAFSAYRKCTPAT-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H8O.C7H10.C6H7N/c12-8-9-5-6-10-3-1-2-4-11(10)7-9;1-2-7-4-3-6(1)5-7;7-6-4-2-1-3-5-6/h1-8H;1-2,6-7H,3-5H2;1-5H,7H2.
What are the key properties of aniline;bicyclo[2.2.1]hept-2-ene;naphthalene-2-carbaldehyde?
aniline;bicyclo[2.2.1]hept-2-ene;naphthalene-2-carbaldehyde has a molecular weight of 343.47 g/mol, XLogP of 5.89, 1 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for aniline;bicyclo[2.2.1]hept-2-ene;naphthalene-2-carbaldehyde is sourced from PubChem (CID 158502151), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).