5,7-di(propan-2-yl)-1,4-diazacyclohepta-2,3,5,7-tetraene

C11H16N2 — CID 139359245

IUPAC5,7-di(propan-2-yl)-1,4-diazacyclohepta-2,3,5,7-tetraene
SMILESCC(C)C1=CC(C(C)C)=NC=C=N1
InChIInChI=1S/C11H16N2/c1-8(2)10-7-11(9(3)4)13-6-5-12-10/h5,7-9H,1-4H3
InChIKeyQQVQFQCSFRGHAY-UHFFFAOYSA-N
MW176.26 g/mol
LogP2.82
Rot. Bonds2

About 5,7-di(propan-2-yl)-1,4-diazacyclohepta-2,3,5,7-tetraene

5,7-di(propan-2-yl)-1,4-diazacyclohepta-2,3,5,7-tetraene (PubChem CID 139359245) has the molecular formula C11H16N2 and a molecular weight of 176.26 g/mol. Its IUPAC name is 5,7-di(propan-2-yl)-1,4-diazacyclohepta-2,3,5,7-tetraene.

Molecular Properties

Compound Name5,7-di(propan-2-yl)-1,4-diazacyclohepta-2,3,5,7-tetraene
PubChem CID139359245
Molecular FormulaC11H16N2
Molecular Weight176.26 g/mol
Exact Mass176.13
IUPAC Name5,7-di(propan-2-yl)-1,4-diazacyclohepta-2,3,5,7-tetraene
SMILESCC(C)C1=CC(C(C)C)=NC=C=N1
InChIInChI=1S/C11H16N2/c1-8(2)10-7-11(9(3)4)13-6-5-12-10/h5,7-9H,1-4H3
InChIKeyQQVQFQCSFRGHAY-UHFFFAOYSA-N
XLogP2.82
TPSA24.72 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500176.26
LogP ≤ 52.82
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

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Related Compounds

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(Z)-2-methyl-N-[(E)-prop-1-enyl]hex-4-en-3-imine
CID 88538244
7-propan-2-yl-4H-azepine
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7-ethyl-5-methyl-4H-azepine
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CID 90769078
7-ethyl-5-methyl-3-propan-2-yl-4H-azepine
CID 90958309
1-(4H-azepin-7-yl)-3-methyl-N-prop-1-enylbut-2-en-1-imine
CID 91242369
(2Z,6Z)-4-N,5-N-bis(ethenyl)octa-2,6-diene-4,5-diimine
CID 117674642
(Z)-2-methyl-N-[(E)-pent-2-en-2-yl]hex-4-en-3-imine
CID 121480618
N-methyl-1-(3-methyl-3,4-dihydropyridin-6-yl)pent-2-en-1-imine
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4,8-Dimethyl-4,5-dihydroazocine
CID 123934195

Frequently Asked Questions

What is the IUPAC name of 5,7-di(propan-2-yl)-1,4-diazacyclohepta-2,3,5,7-tetraene?
The IUPAC name of 5,7-di(propan-2-yl)-1,4-diazacyclohepta-2,3,5,7-tetraene (CID 139359245) is 5,7-di(propan-2-yl)-1,4-diazacyclohepta-2,3,5,7-tetraene.
What is the SMILES notation for 5,7-di(propan-2-yl)-1,4-diazacyclohepta-2,3,5,7-tetraene?
The canonical SMILES for 5,7-di(propan-2-yl)-1,4-diazacyclohepta-2,3,5,7-tetraene is CC(C)C1=CC(C(C)C)=NC=C=N1.
What is the InChIKey of 5,7-di(propan-2-yl)-1,4-diazacyclohepta-2,3,5,7-tetraene?
The InChIKey is QQVQFQCSFRGHAY-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H16N2/c1-8(2)10-7-11(9(3)4)13-6-5-12-10/h5,7-9H,1-4H3.
What are the key properties of 5,7-di(propan-2-yl)-1,4-diazacyclohepta-2,3,5,7-tetraene?
5,7-di(propan-2-yl)-1,4-diazacyclohepta-2,3,5,7-tetraene has a molecular weight of 176.26 g/mol, XLogP of 2.82, 2 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 5,7-di(propan-2-yl)-1,4-diazacyclohepta-2,3,5,7-tetraene is sourced from PubChem (CID 139359245), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).