4-amino-3-propan-2-yloxycyclohexa-1,5-diene-1-carbonitrile

C10H14N2O — CID 145312100

IUPAC4-amino-3-propan-2-yloxycyclohexa-1,5-diene-1-carbonitrile
SMILESCC(C)OC1C=C(C#N)C=CC1N
InChIInChI=1S/C10H14N2O/c1-7(2)13-10-5-8(6-11)3-4-9(10)12/h3-5,7,9-10H,12H2,1-2H3
InChIKeyGAVTVJJCMQGNFR-UHFFFAOYSA-N
MW178.23 g/mol
LogP1.13
Rot. Bonds2

About 4-amino-3-propan-2-yloxycyclohexa-1,5-diene-1-carbonitrile

4-amino-3-propan-2-yloxycyclohexa-1,5-diene-1-carbonitrile (PubChem CID 145312100) has the molecular formula C10H14N2O and a molecular weight of 178.23 g/mol. Its IUPAC name is 4-amino-3-propan-2-yloxycyclohexa-1,5-diene-1-carbonitrile.

Molecular Properties

Compound Name4-amino-3-propan-2-yloxycyclohexa-1,5-diene-1-carbonitrile
PubChem CID145312100
Molecular FormulaC10H14N2O
Molecular Weight178.23 g/mol
Exact Mass178.11
IUPAC Name4-amino-3-propan-2-yloxycyclohexa-1,5-diene-1-carbonitrile
SMILESCC(C)OC1C=C(C#N)C=CC1N
InChIInChI=1S/C10H14N2O/c1-7(2)13-10-5-8(6-11)3-4-9(10)12/h3-5,7,9-10H,12H2,1-2H3
InChIKeyGAVTVJJCMQGNFR-UHFFFAOYSA-N
XLogP1.13
TPSA59.04 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500178.23
LogP ≤ 51.13
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 4-amino-3-propan-2-yloxycyclohexa-1,5-diene-1-carbonitrile?
The IUPAC name of 4-amino-3-propan-2-yloxycyclohexa-1,5-diene-1-carbonitrile (CID 145312100) is 4-amino-3-propan-2-yloxycyclohexa-1,5-diene-1-carbonitrile.
What is the SMILES notation for 4-amino-3-propan-2-yloxycyclohexa-1,5-diene-1-carbonitrile?
The canonical SMILES for 4-amino-3-propan-2-yloxycyclohexa-1,5-diene-1-carbonitrile is CC(C)OC1C=C(C#N)C=CC1N.
What is the InChIKey of 4-amino-3-propan-2-yloxycyclohexa-1,5-diene-1-carbonitrile?
The InChIKey is GAVTVJJCMQGNFR-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H14N2O/c1-7(2)13-10-5-8(6-11)3-4-9(10)12/h3-5,7,9-10H,12H2,1-2H3.
What are the key properties of 4-amino-3-propan-2-yloxycyclohexa-1,5-diene-1-carbonitrile?
4-amino-3-propan-2-yloxycyclohexa-1,5-diene-1-carbonitrile has a molecular weight of 178.23 g/mol, XLogP of 1.13, 2 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-amino-3-propan-2-yloxycyclohexa-1,5-diene-1-carbonitrile is sourced from PubChem (CID 145312100), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).