2-(benzylamino)cyclohepta-2,4,6-trien-1-one

C14H13NO — CID 794007

IUPAC2-(benzylamino)cyclohepta-2,4,6-trien-1-one
SMILESO=c1cccccc1NCc1ccccc1
InChIInChI=1S/C14H13NO/c16-14-10-6-2-5-9-13(14)15-11-12-7-3-1-4-8-12/h1-10H,11H2,(H,15,16)
InChIKeyCMJPPEXKEOZMHW-UHFFFAOYSA-N
MW211.26 g/mol
LogP2.66
Rot. Bonds3

About 2-(benzylamino)cyclohepta-2,4,6-trien-1-one

2-(benzylamino)cyclohepta-2,4,6-trien-1-one (PubChem CID 794007) has the molecular formula C14H13NO and a molecular weight of 211.26 g/mol. Its IUPAC name is 2-(benzylamino)cyclohepta-2,4,6-trien-1-one.

Molecular Properties

Compound Name2-(benzylamino)cyclohepta-2,4,6-trien-1-one
PubChem CID794007
Molecular FormulaC14H13NO
Molecular Weight211.26 g/mol
Exact Mass211.10
IUPAC Name2-(benzylamino)cyclohepta-2,4,6-trien-1-one
SMILESO=c1cccccc1NCc1ccccc1
InChIInChI=1S/C14H13NO/c16-14-10-6-2-5-9-13(14)15-11-12-7-3-1-4-8-12/h1-10H,11H2,(H,15,16)
InChIKeyCMJPPEXKEOZMHW-UHFFFAOYSA-N
XLogP2.66
TPSA29.10 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500211.26
LogP ≤ 52.66
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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Related Compounds

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CID 87889
3-(Benzylamino)cyclohex-2-en-1-one
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CID 288323
2,5-Bis(benzylamino)benzo-1,4-quinone
CID 12468250
3-(Benzylamino)-5-ethyl-6-methylpyridin-2(1H)-one
CID 454349
3-Amino-4-(benzylamino)cyclobut-3-ene-1,2-dione
CID 2826631
2-(Benzylamino)-5-tert-butylcyclohexa-2,5-diene-1,4-dione
CID 127048575
2-(Benzylamino)-6-tert-butylcyclohexa-2,5-diene-1,4-dione
CID 127049797
Agn-PC-0ngc64
CID 11127734
2,5-Bis[(4-fluorophenyl)methylamino]cyclohexa-2,5-diene-1,4-dione
CID 118713171
7-phenyl-2,3,4,5-tetrahydro-1H-1,4-diazepin-5-one
CID 12834620
3-(Benzylamino)-4-(tert-butylamino)cyclobut-3-ene-1,2-dione
CID 10706361

Frequently Asked Questions

What is the IUPAC name of 2-(benzylamino)cyclohepta-2,4,6-trien-1-one?
The IUPAC name of 2-(benzylamino)cyclohepta-2,4,6-trien-1-one (CID 794007) is 2-(benzylamino)cyclohepta-2,4,6-trien-1-one.
What is the SMILES notation for 2-(benzylamino)cyclohepta-2,4,6-trien-1-one?
The canonical SMILES for 2-(benzylamino)cyclohepta-2,4,6-trien-1-one is O=c1cccccc1NCc1ccccc1.
What is the InChIKey of 2-(benzylamino)cyclohepta-2,4,6-trien-1-one?
The InChIKey is CMJPPEXKEOZMHW-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H13NO/c16-14-10-6-2-5-9-13(14)15-11-12-7-3-1-4-8-12/h1-10H,11H2,(H,15,16).
What are the key properties of 2-(benzylamino)cyclohepta-2,4,6-trien-1-one?
2-(benzylamino)cyclohepta-2,4,6-trien-1-one has a molecular weight of 211.26 g/mol, XLogP of 2.66, 3 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(benzylamino)cyclohepta-2,4,6-trien-1-one is sourced from PubChem (CID 794007), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).