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

C14H13NO — CID 658410

IUPAC2-(4-methylanilino)cyclohepta-2,4,6-trien-1-one
SMILESCc1ccc(Nc2cccccc2=O)cc1
InChIInChI=1S/C14H13NO/c1-11-7-9-12(10-8-11)15-13-5-3-2-4-6-14(13)16/h2-10H,1H3,(H,15,16)
InChIKeyOCPDYWQXVYDNJK-UHFFFAOYSA-N
MW211.26 g/mol
LogP3.10
Rot. Bonds2

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

2-(4-methylanilino)cyclohepta-2,4,6-trien-1-one (PubChem CID 658410) has the molecular formula C14H13NO and a molecular weight of 211.26 g/mol. Its IUPAC name is 2-(4-methylanilino)cyclohepta-2,4,6-trien-1-one.

Molecular Properties

Compound Name2-(4-methylanilino)cyclohepta-2,4,6-trien-1-one
PubChem CID658410
Molecular FormulaC14H13NO
Molecular Weight211.26 g/mol
Exact Mass211.10
IUPAC Name2-(4-methylanilino)cyclohepta-2,4,6-trien-1-one
SMILESCc1ccc(Nc2cccccc2=O)cc1
InChIInChI=1S/C14H13NO/c1-11-7-9-12(10-8-11)15-13-5-3-2-4-6-14(13)16/h2-10H,1H3,(H,15,16)
InChIKeyOCPDYWQXVYDNJK-UHFFFAOYSA-N
XLogP3.10
TPSA29.10 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500211.26
LogP ≤ 53.10
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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Related Compounds

N-[2-(4-methylanilino)phenyl]acetamide
CID 21106134
1-N,4-N-bis(4-methylphenyl)-2,3-diphenylbenzene-1,4-diamine
CID 146472249
1-N-(4-methylphenyl)-2-N-pyrimidin-2-ylbenzene-1,2-diamine
CID 108778175
4-methyl-N-(4-methylphenyl)aniline;naphthalene
CID 174486958
N-(4-methylphenyl)-2-[(E)-2-[2-[(E)-2-phenylethenyl]phenyl]ethenyl]aniline
CID 67688103
ethane;methyl 2-(4-methylanilino)benzoate
CID 91139504
2-(1,3-dioxoisoindol-2-yl)-N-[2-(4-methylanilino)phenyl]acetamide
CID 108767299
4-chloro-N-[2-(4-methylanilino)phenyl]benzamide
CID 108767264
N-[2-(4-methylanilino)phenyl]pyridine-2-carboxamide
CID 108745005
N-[2-(4-methylanilino)phenyl]-5-oxo-5-phenylpentanamide
CID 108745056
2-(2,6-dimethyl-4-oxo-1-pyridinyl)-N-[2-(4-methylanilino)phenyl]acetamide
CID 108806604
2-[(4-methylphenyl)methyl]-N-phenylaniline
CID 11708854

Frequently Asked Questions

What is the IUPAC name of 2-(4-methylanilino)cyclohepta-2,4,6-trien-1-one?
The IUPAC name of 2-(4-methylanilino)cyclohepta-2,4,6-trien-1-one (CID 658410) is 2-(4-methylanilino)cyclohepta-2,4,6-trien-1-one.
What is the SMILES notation for 2-(4-methylanilino)cyclohepta-2,4,6-trien-1-one?
The canonical SMILES for 2-(4-methylanilino)cyclohepta-2,4,6-trien-1-one is Cc1ccc(Nc2cccccc2=O)cc1.
What is the InChIKey of 2-(4-methylanilino)cyclohepta-2,4,6-trien-1-one?
The InChIKey is OCPDYWQXVYDNJK-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H13NO/c1-11-7-9-12(10-8-11)15-13-5-3-2-4-6-14(13)16/h2-10H,1H3,(H,15,16).
What are the key properties of 2-(4-methylanilino)cyclohepta-2,4,6-trien-1-one?
2-(4-methylanilino)cyclohepta-2,4,6-trien-1-one has a molecular weight of 211.26 g/mol, XLogP of 3.10, 2 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(4-methylanilino)cyclohepta-2,4,6-trien-1-one is sourced from PubChem (CID 658410), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).