(3E)-3-(dimethylaminomethylidene)cyclopenta-1,4-diene-1-carboxylic acid

C9H11NO2 — CID 139242657

IUPAC(3E)-3-(dimethylaminomethylidene)cyclopenta-1,4-diene-1-carboxylic acid
SMILESCN(C)/C=C1\C=CC(C(=O)O)=C1
InChIInChI=1S/C9H11NO2/c1-10(2)6-7-3-4-8(5-7)9(11)12/h3-6H,1-2H3,(H,11,12)/b7-6+
InChIKeyNNZIQQDCXHOPCS-VOTSOKGWSA-N
MW165.19 g/mol
LogP1.01
Rot. Bonds2

About (3E)-3-(dimethylaminomethylidene)cyclopenta-1,4-diene-1-carboxylic acid

(3E)-3-(dimethylaminomethylidene)cyclopenta-1,4-diene-1-carboxylic acid (PubChem CID 139242657) has the molecular formula C9H11NO2 and a molecular weight of 165.19 g/mol. Its IUPAC name is (3E)-3-(dimethylaminomethylidene)cyclopenta-1,4-diene-1-carboxylic acid.

Molecular Properties

Compound Name(3E)-3-(dimethylaminomethylidene)cyclopenta-1,4-diene-1-carboxylic acid
PubChem CID139242657
Molecular FormulaC9H11NO2
Molecular Weight165.19 g/mol
Exact Mass165.08
IUPAC Name(3E)-3-(dimethylaminomethylidene)cyclopenta-1,4-diene-1-carboxylic acid
SMILESCN(C)/C=C1\C=CC(C(=O)O)=C1
InChIInChI=1S/C9H11NO2/c1-10(2)6-7-3-4-8(5-7)9(11)12/h3-6H,1-2H3,(H,11,12)/b7-6+
InChIKeyNNZIQQDCXHOPCS-VOTSOKGWSA-N
XLogP1.01
TPSA40.54 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms12
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500165.19
LogP ≤ 51.01
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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Frequently Asked Questions

What is the IUPAC name of (3E)-3-(dimethylaminomethylidene)cyclopenta-1,4-diene-1-carboxylic acid?
The IUPAC name of (3E)-3-(dimethylaminomethylidene)cyclopenta-1,4-diene-1-carboxylic acid (CID 139242657) is (3E)-3-(dimethylaminomethylidene)cyclopenta-1,4-diene-1-carboxylic acid.
What is the SMILES notation for (3E)-3-(dimethylaminomethylidene)cyclopenta-1,4-diene-1-carboxylic acid?
The canonical SMILES for (3E)-3-(dimethylaminomethylidene)cyclopenta-1,4-diene-1-carboxylic acid is CN(C)/C=C1\C=CC(C(=O)O)=C1.
What is the InChIKey of (3E)-3-(dimethylaminomethylidene)cyclopenta-1,4-diene-1-carboxylic acid?
The InChIKey is NNZIQQDCXHOPCS-VOTSOKGWSA-N. The full InChI is InChI=1S/C9H11NO2/c1-10(2)6-7-3-4-8(5-7)9(11)12/h3-6H,1-2H3,(H,11,12)/b7-6+.
What are the key properties of (3E)-3-(dimethylaminomethylidene)cyclopenta-1,4-diene-1-carboxylic acid?
(3E)-3-(dimethylaminomethylidene)cyclopenta-1,4-diene-1-carboxylic acid has a molecular weight of 165.19 g/mol, XLogP of 1.01, 2 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (3E)-3-(dimethylaminomethylidene)cyclopenta-1,4-diene-1-carboxylic acid is sourced from PubChem (CID 139242657), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).