(6Z)-6-[(N-hydroxy-3-methylanilino)methylidene]cyclohexa-2,4-dien-1-one

C14H13NO2 — CID 177491993

IUPAC(6Z)-6-[(N-hydroxy-3-methylanilino)methylidene]cyclohexa-2,4-dien-1-one
SMILESCc1cccc(N(O)/C=C2/C=CC=CC2=O)c1
InChIInChI=1S/C14H13NO2/c1-11-5-4-7-13(9-11)15(17)10-12-6-2-3-8-14(12)16/h2-10,17H,1H3/b12-10-
InChIKeyQLWSRIKPTNBBTA-BENRWUELSA-N
MW227.26 g/mol
LogP2.77
Rot. Bonds2

About (6Z)-6-[(N-hydroxy-3-methylanilino)methylidene]cyclohexa-2,4-dien-1-one

(6Z)-6-[(N-hydroxy-3-methylanilino)methylidene]cyclohexa-2,4-dien-1-one (PubChem CID 177491993) has the molecular formula C14H13NO2 and a molecular weight of 227.26 g/mol. Its IUPAC name is (6Z)-6-[(N-hydroxy-3-methylanilino)methylidene]cyclohexa-2,4-dien-1-one.

Molecular Properties

Compound Name(6Z)-6-[(N-hydroxy-3-methylanilino)methylidene]cyclohexa-2,4-dien-1-one
PubChem CID177491993
Molecular FormulaC14H13NO2
Molecular Weight227.26 g/mol
Exact Mass227.09
IUPAC Name(6Z)-6-[(N-hydroxy-3-methylanilino)methylidene]cyclohexa-2,4-dien-1-one
SMILESCc1cccc(N(O)/C=C2/C=CC=CC2=O)c1
InChIInChI=1S/C14H13NO2/c1-11-5-4-7-13(9-11)15(17)10-12-6-2-3-8-14(12)16/h2-10,17H,1H3/b12-10-
InChIKeyQLWSRIKPTNBBTA-BENRWUELSA-N
XLogP2.77
TPSA40.54 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500227.26
LogP ≤ 52.77
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

methyl-(3-methylphenyl)sulfamic acid
CID 67996931
1-N,1-N'-dimethyl-1-N,1-N'-bis(3-methylphenyl)prop-1-ene-1,1-diamine
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1-N-[4-(3-methyl-N-(3-methylphenyl)anilino)phenyl]-1-N,4-N,4-N-tris(3-methylphenyl)benzene-1,4-diamine
CID 20734413
CID 138691650
CID 138691650
2-amino-N-methyl-N-(3-methylphenyl)acetamide
CID 28794377
N-ethyl-N-(3-methylphenyl)-4-(4-methylphenyl)-4-oxobutanamide
CID 110295025
ethyl (E)-4-(N-ethyl-3-methylanilino)but-2-enoate
CID 80549353
CID 70331685
CID 70331685
CID 145278615
CID 145278615
2-[N-(1-carboxyethyl)-3-methylanilino]propanoic acid
CID 18692796
N-methyl-N-(3-methylphenyl)ethanimidamide
CID 63173195
formic acid;1,3-xylene;hydrochloride
CID 143757587

Frequently Asked Questions

What is the IUPAC name of (6Z)-6-[(N-hydroxy-3-methylanilino)methylidene]cyclohexa-2,4-dien-1-one?
The IUPAC name of (6Z)-6-[(N-hydroxy-3-methylanilino)methylidene]cyclohexa-2,4-dien-1-one (CID 177491993) is (6Z)-6-[(N-hydroxy-3-methylanilino)methylidene]cyclohexa-2,4-dien-1-one.
What is the SMILES notation for (6Z)-6-[(N-hydroxy-3-methylanilino)methylidene]cyclohexa-2,4-dien-1-one?
The canonical SMILES for (6Z)-6-[(N-hydroxy-3-methylanilino)methylidene]cyclohexa-2,4-dien-1-one is Cc1cccc(N(O)/C=C2/C=CC=CC2=O)c1.
What is the InChIKey of (6Z)-6-[(N-hydroxy-3-methylanilino)methylidene]cyclohexa-2,4-dien-1-one?
The InChIKey is QLWSRIKPTNBBTA-BENRWUELSA-N. The full InChI is InChI=1S/C14H13NO2/c1-11-5-4-7-13(9-11)15(17)10-12-6-2-3-8-14(12)16/h2-10,17H,1H3/b12-10-.
What are the key properties of (6Z)-6-[(N-hydroxy-3-methylanilino)methylidene]cyclohexa-2,4-dien-1-one?
(6Z)-6-[(N-hydroxy-3-methylanilino)methylidene]cyclohexa-2,4-dien-1-one has a molecular weight of 227.26 g/mol, XLogP of 2.77, 2 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (6Z)-6-[(N-hydroxy-3-methylanilino)methylidene]cyclohexa-2,4-dien-1-one is sourced from PubChem (CID 177491993), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).