(3E)-1,7,7-trimethyl-3-[(naphthalen-1-ylamino)methylidene]bicyclo[2.2.1]heptan-2-one

C21H23NO — CID 6157064

IUPAC(3E)-1,7,7-trimethyl-3-[(naphthalen-1-ylamino)methylidene]bicyclo[2.2.1]heptan-2-one
SMILESCC12CCC(/C(=C\Nc3cccc4ccccc34)C1=O)C2(C)C
InChIInChI=1S/C21H23NO/c1-20(2)17-11-12-21(20,3)19(23)16(17)13-22-18-10-6-8-14-7-4-5-9-15(14)18/h4-10,13,17,22H,11-12H2,1-3H3/b16-13+
InChIKeyRFIFCGHQPVORJB-DTQAZKPQSA-N
MW305.42 g/mol
LogP5.16
Rot. Bonds2

About (3E)-1,7,7-trimethyl-3-[(naphthalen-1-ylamino)methylidene]bicyclo[2.2.1]heptan-2-one

(3E)-1,7,7-trimethyl-3-[(naphthalen-1-ylamino)methylidene]bicyclo[2.2.1]heptan-2-one (PubChem CID 6157064) has the molecular formula C21H23NO and a molecular weight of 305.42 g/mol. Its IUPAC name is (3E)-1,7,7-trimethyl-3-[(naphthalen-1-ylamino)methylidene]bicyclo[2.2.1]heptan-2-one.

Molecular Properties

Compound Name(3E)-1,7,7-trimethyl-3-[(naphthalen-1-ylamino)methylidene]bicyclo[2.2.1]heptan-2-one
PubChem CID6157064
Molecular FormulaC21H23NO
Molecular Weight305.42 g/mol
Exact Mass305.18
IUPAC Name(3E)-1,7,7-trimethyl-3-[(naphthalen-1-ylamino)methylidene]bicyclo[2.2.1]heptan-2-one
SMILESCC12CCC(/C(=C\Nc3cccc4ccccc34)C1=O)C2(C)C
InChIInChI=1S/C21H23NO/c1-20(2)17-11-12-21(20,3)19(23)16(17)13-22-18-10-6-8-14-7-4-5-9-15(14)18/h4-10,13,17,22H,11-12H2,1-3H3/b16-13+
InChIKeyRFIFCGHQPVORJB-DTQAZKPQSA-N
XLogP5.16
TPSA29.10 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms23
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500305.42
LogP ≤ 55.16
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of (3E)-1,7,7-trimethyl-3-[(naphthalen-1-ylamino)methylidene]bicyclo[2.2.1]heptan-2-one?
The IUPAC name of (3E)-1,7,7-trimethyl-3-[(naphthalen-1-ylamino)methylidene]bicyclo[2.2.1]heptan-2-one (CID 6157064) is (3E)-1,7,7-trimethyl-3-[(naphthalen-1-ylamino)methylidene]bicyclo[2.2.1]heptan-2-one.
What is the SMILES notation for (3E)-1,7,7-trimethyl-3-[(naphthalen-1-ylamino)methylidene]bicyclo[2.2.1]heptan-2-one?
The canonical SMILES for (3E)-1,7,7-trimethyl-3-[(naphthalen-1-ylamino)methylidene]bicyclo[2.2.1]heptan-2-one is CC12CCC(/C(=C\Nc3cccc4ccccc34)C1=O)C2(C)C.
What is the InChIKey of (3E)-1,7,7-trimethyl-3-[(naphthalen-1-ylamino)methylidene]bicyclo[2.2.1]heptan-2-one?
The InChIKey is RFIFCGHQPVORJB-DTQAZKPQSA-N. The full InChI is InChI=1S/C21H23NO/c1-20(2)17-11-12-21(20,3)19(23)16(17)13-22-18-10-6-8-14-7-4-5-9-15(14)18/h4-10,13,17,22H,11-12H2,1-3H3/b16-13+.
What are the key properties of (3E)-1,7,7-trimethyl-3-[(naphthalen-1-ylamino)methylidene]bicyclo[2.2.1]heptan-2-one?
(3E)-1,7,7-trimethyl-3-[(naphthalen-1-ylamino)methylidene]bicyclo[2.2.1]heptan-2-one has a molecular weight of 305.42 g/mol, XLogP of 5.16, 2 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (3E)-1,7,7-trimethyl-3-[(naphthalen-1-ylamino)methylidene]bicyclo[2.2.1]heptan-2-one is sourced from PubChem (CID 6157064), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).