4-amino-3-ethylcyclohexa-1,3-diene-1-carbonitrile

C9H12N2 — CID 129196445

IUPAC4-amino-3-ethylcyclohexa-1,3-diene-1-carbonitrile
SMILESCCC1=C(N)CCC(C#N)=C1
InChIInChI=1S/C9H12N2/c1-2-8-5-7(6-10)3-4-9(8)11/h5H,2-4,11H2,1H3
InChIKeyIMQVQWVPGGFPAA-UHFFFAOYSA-N
MW148.21 g/mol
LogP1.85
Rot. Bonds1

About 4-amino-3-ethylcyclohexa-1,3-diene-1-carbonitrile

4-amino-3-ethylcyclohexa-1,3-diene-1-carbonitrile (PubChem CID 129196445) has the molecular formula C9H12N2 and a molecular weight of 148.21 g/mol. Its IUPAC name is 4-amino-3-ethylcyclohexa-1,3-diene-1-carbonitrile.

Molecular Properties

Compound Name4-amino-3-ethylcyclohexa-1,3-diene-1-carbonitrile
PubChem CID129196445
Molecular FormulaC9H12N2
Molecular Weight148.21 g/mol
Exact Mass148.10
IUPAC Name4-amino-3-ethylcyclohexa-1,3-diene-1-carbonitrile
SMILESCCC1=C(N)CCC(C#N)=C1
InChIInChI=1S/C9H12N2/c1-2-8-5-7(6-10)3-4-9(8)11/h5H,2-4,11H2,1H3
InChIKeyIMQVQWVPGGFPAA-UHFFFAOYSA-N
XLogP1.85
TPSA49.81 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds1
Heavy Atoms11
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500148.21
LogP ≤ 51.85
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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Frequently Asked Questions

What is the IUPAC name of 4-amino-3-ethylcyclohexa-1,3-diene-1-carbonitrile?
The IUPAC name of 4-amino-3-ethylcyclohexa-1,3-diene-1-carbonitrile (CID 129196445) is 4-amino-3-ethylcyclohexa-1,3-diene-1-carbonitrile.
What is the SMILES notation for 4-amino-3-ethylcyclohexa-1,3-diene-1-carbonitrile?
The canonical SMILES for 4-amino-3-ethylcyclohexa-1,3-diene-1-carbonitrile is CCC1=C(N)CCC(C#N)=C1.
What is the InChIKey of 4-amino-3-ethylcyclohexa-1,3-diene-1-carbonitrile?
The InChIKey is IMQVQWVPGGFPAA-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H12N2/c1-2-8-5-7(6-10)3-4-9(8)11/h5H,2-4,11H2,1H3.
What are the key properties of 4-amino-3-ethylcyclohexa-1,3-diene-1-carbonitrile?
4-amino-3-ethylcyclohexa-1,3-diene-1-carbonitrile has a molecular weight of 148.21 g/mol, XLogP of 1.85, 1 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 4-amino-3-ethylcyclohexa-1,3-diene-1-carbonitrile is sourced from PubChem (CID 129196445), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).