4-(aminomethyl)cyclohexa-1,5-diene-1-carboxylic acid

C8H11NO2 — CID 77460456

IUPAC4-(aminomethyl)cyclohexa-1,5-diene-1-carboxylic acid
SMILESNCC1C=CC(C(=O)O)=CC1
InChIInChI=1S/C8H11NO2/c9-5-6-1-3-7(4-2-6)8(10)11/h1,3-4,6H,2,5,9H2,(H,10,11)
InChIKeyAMFFAPZKNIVNAG-UHFFFAOYSA-N
MW153.18 g/mol
LogP0.53
Rot. Bonds2

About 4-(aminomethyl)cyclohexa-1,5-diene-1-carboxylic acid

4-(aminomethyl)cyclohexa-1,5-diene-1-carboxylic acid (PubChem CID 77460456) has the molecular formula C8H11NO2 and a molecular weight of 153.18 g/mol. Its IUPAC name is 4-(aminomethyl)cyclohexa-1,5-diene-1-carboxylic acid.

Molecular Properties

Compound Name4-(aminomethyl)cyclohexa-1,5-diene-1-carboxylic acid
PubChem CID77460456
Molecular FormulaC8H11NO2
Molecular Weight153.18 g/mol
Exact Mass153.08
IUPAC Name4-(aminomethyl)cyclohexa-1,5-diene-1-carboxylic acid
SMILESNCC1C=CC(C(=O)O)=CC1
InChIInChI=1S/C8H11NO2/c9-5-6-1-3-7(4-2-6)8(10)11/h1,3-4,6H,2,5,9H2,(H,10,11)
InChIKeyAMFFAPZKNIVNAG-UHFFFAOYSA-N
XLogP0.53
TPSA63.32 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms11
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500153.18
LogP ≤ 50.53
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

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Frequently Asked Questions

What is the IUPAC name of 4-(aminomethyl)cyclohexa-1,5-diene-1-carboxylic acid?
The IUPAC name of 4-(aminomethyl)cyclohexa-1,5-diene-1-carboxylic acid (CID 77460456) is 4-(aminomethyl)cyclohexa-1,5-diene-1-carboxylic acid.
What is the SMILES notation for 4-(aminomethyl)cyclohexa-1,5-diene-1-carboxylic acid?
The canonical SMILES for 4-(aminomethyl)cyclohexa-1,5-diene-1-carboxylic acid is NCC1C=CC(C(=O)O)=CC1.
What is the InChIKey of 4-(aminomethyl)cyclohexa-1,5-diene-1-carboxylic acid?
The InChIKey is AMFFAPZKNIVNAG-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H11NO2/c9-5-6-1-3-7(4-2-6)8(10)11/h1,3-4,6H,2,5,9H2,(H,10,11).
What are the key properties of 4-(aminomethyl)cyclohexa-1,5-diene-1-carboxylic acid?
4-(aminomethyl)cyclohexa-1,5-diene-1-carboxylic acid has a molecular weight of 153.18 g/mol, XLogP of 0.53, 2 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(aminomethyl)cyclohexa-1,5-diene-1-carboxylic acid is sourced from PubChem (CID 77460456), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).