2-[(3-chloro-2-methylanilino)methylidene]cyclohexan-1-one

C14H16ClNO — CID 3723029

IUPAC2-[(3-chloro-2-methylanilino)methylidene]cyclohexan-1-one
SMILESCc1c(Cl)cccc1NC=C1CCCCC1=O
InChIInChI=1S/C14H16ClNO/c1-10-12(15)6-4-7-13(10)16-9-11-5-2-3-8-14(11)17/h4,6-7,9,16H,2-3,5,8H2,1H3
InChIKeyCCEUPEQUNNZMDJ-UHFFFAOYSA-N
MW249.74 g/mol
LogP4.09
Rot. Bonds2

About 2-[(3-chloro-2-methylanilino)methylidene]cyclohexan-1-one

2-[(3-chloro-2-methylanilino)methylidene]cyclohexan-1-one (PubChem CID 3723029) has the molecular formula C14H16ClNO and a molecular weight of 249.74 g/mol. Its IUPAC name is 2-[(3-chloro-2-methylanilino)methylidene]cyclohexan-1-one.

Molecular Properties

Compound Name2-[(3-chloro-2-methylanilino)methylidene]cyclohexan-1-one
PubChem CID3723029
Molecular FormulaC14H16ClNO
Molecular Weight249.74 g/mol
Exact Mass249.09
IUPAC Name2-[(3-chloro-2-methylanilino)methylidene]cyclohexan-1-one
SMILESCc1c(Cl)cccc1NC=C1CCCCC1=O
InChIInChI=1S/C14H16ClNO/c1-10-12(15)6-4-7-13(10)16-9-11-5-2-3-8-14(11)17/h4,6-7,9,16H,2-3,5,8H2,1H3
InChIKeyCCEUPEQUNNZMDJ-UHFFFAOYSA-N
XLogP4.09
TPSA29.10 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500249.74
LogP ≤ 54.09
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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Related Compounds

2-[(3-chloroanilino)methylidene]cycloheptan-1-one
CID 3296052
(2Z)-2-[(3-chloro-4-fluoroanilino)methylidene]cyclohexan-1-one
CID 2189267
2-[[(5-chloro-2-pyridinyl)amino]methylidene]cyclohexan-1-one
CID 4629834
(2E)-2-[[(5-chloro-2-pyridinyl)amino]methylidene]cyclohexan-1-one
CID 2997562
3-(3-chloro-2-methylanilino)cyclohex-2-en-1-one
CID 888796
(2Z)-2-[[4-(3-methoxyphenoxy)anilino]methylidene]cyclohexan-1-one
CID 2190486
N-[4-[[(E)-(2-oxocyclopentylidene)methyl]amino]phenyl]acetamide
CID 933987
(E)-4-(3-chloro-2-methylanilino)-3-phenylbut-3-en-2-one
CID 1484483
CID 59528238
CID 59528238
1,3-bis(3-chloro-2-methylphenyl)urea
CID 588174
N-(3-chloro-2-methylphenyl)methanesulfonamide
CID 669020
3-chloro-N-cyclohexyl-2-methylaniline
CID 29276475

Frequently Asked Questions

What is the IUPAC name of 2-[(3-chloro-2-methylanilino)methylidene]cyclohexan-1-one?
The IUPAC name of 2-[(3-chloro-2-methylanilino)methylidene]cyclohexan-1-one (CID 3723029) is 2-[(3-chloro-2-methylanilino)methylidene]cyclohexan-1-one.
What is the SMILES notation for 2-[(3-chloro-2-methylanilino)methylidene]cyclohexan-1-one?
The canonical SMILES for 2-[(3-chloro-2-methylanilino)methylidene]cyclohexan-1-one is Cc1c(Cl)cccc1NC=C1CCCCC1=O.
What is the InChIKey of 2-[(3-chloro-2-methylanilino)methylidene]cyclohexan-1-one?
The InChIKey is CCEUPEQUNNZMDJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H16ClNO/c1-10-12(15)6-4-7-13(10)16-9-11-5-2-3-8-14(11)17/h4,6-7,9,16H,2-3,5,8H2,1H3.
What are the key properties of 2-[(3-chloro-2-methylanilino)methylidene]cyclohexan-1-one?
2-[(3-chloro-2-methylanilino)methylidene]cyclohexan-1-one has a molecular weight of 249.74 g/mol, XLogP of 4.09, 2 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(3-chloro-2-methylanilino)methylidene]cyclohexan-1-one is sourced from PubChem (CID 3723029), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).