(3E)-4,5-dimethyl-3-(2-methylpropylidene)isoindol-1-one

C14H17NO — CID 21160829

IUPAC(3E)-4,5-dimethyl-3-(2-methylpropylidene)isoindol-1-one
SMILESCc1ccc2c(c1C)/C(=C\C(C)C)NC2=O
InChIInChI=1S/C14H17NO/c1-8(2)7-12-13-10(4)9(3)5-6-11(13)14(16)15-12/h5-8H,1-4H3,(H,15,16)/b12-7+
InChIKeyOUDDMWOGWRCYGC-KPKJPENVSA-N
MW215.30 g/mol
LogP3.04
Rot. Bonds1

About (3E)-4,5-dimethyl-3-(2-methylpropylidene)isoindol-1-one

(3E)-4,5-dimethyl-3-(2-methylpropylidene)isoindol-1-one (PubChem CID 21160829) has the molecular formula C14H17NO and a molecular weight of 215.30 g/mol. Its IUPAC name is (3E)-4,5-dimethyl-3-(2-methylpropylidene)isoindol-1-one.

Molecular Properties

Compound Name(3E)-4,5-dimethyl-3-(2-methylpropylidene)isoindol-1-one
PubChem CID21160829
Molecular FormulaC14H17NO
Molecular Weight215.30 g/mol
Exact Mass215.13
IUPAC Name(3E)-4,5-dimethyl-3-(2-methylpropylidene)isoindol-1-one
SMILESCc1ccc2c(c1C)/C(=C\C(C)C)NC2=O
InChIInChI=1S/C14H17NO/c1-8(2)7-12-13-10(4)9(3)5-6-11(13)14(16)15-12/h5-8H,1-4H3,(H,15,16)/b12-7+
InChIKeyOUDDMWOGWRCYGC-KPKJPENVSA-N
XLogP3.04
TPSA29.10 Ų
H-Bond Donors1
H-Bond Acceptors1
Rotatable Bonds1
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500215.30
LogP ≤ 53.04
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 101

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Frequently Asked Questions

What is the IUPAC name of (3E)-4,5-dimethyl-3-(2-methylpropylidene)isoindol-1-one?
The IUPAC name of (3E)-4,5-dimethyl-3-(2-methylpropylidene)isoindol-1-one (CID 21160829) is (3E)-4,5-dimethyl-3-(2-methylpropylidene)isoindol-1-one.
What is the SMILES notation for (3E)-4,5-dimethyl-3-(2-methylpropylidene)isoindol-1-one?
The canonical SMILES for (3E)-4,5-dimethyl-3-(2-methylpropylidene)isoindol-1-one is Cc1ccc2c(c1C)/C(=C\C(C)C)NC2=O.
What is the InChIKey of (3E)-4,5-dimethyl-3-(2-methylpropylidene)isoindol-1-one?
The InChIKey is OUDDMWOGWRCYGC-KPKJPENVSA-N. The full InChI is InChI=1S/C14H17NO/c1-8(2)7-12-13-10(4)9(3)5-6-11(13)14(16)15-12/h5-8H,1-4H3,(H,15,16)/b12-7+.
What are the key properties of (3E)-4,5-dimethyl-3-(2-methylpropylidene)isoindol-1-one?
(3E)-4,5-dimethyl-3-(2-methylpropylidene)isoindol-1-one has a molecular weight of 215.30 g/mol, XLogP of 3.04, 1 rotatable bonds, 1 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for (3E)-4,5-dimethyl-3-(2-methylpropylidene)isoindol-1-one is sourced from PubChem (CID 21160829), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).