4-[(4E,5E)-4,5-bis(prop-2-enylidene)-1H-imidazol-2-yl]cyclohepta-1,3,6-trien-1-amine

C16H17N3 — CID 143027019

IUPAC4-[(4E,5E)-4,5-bis(prop-2-enylidene)-1H-imidazol-2-yl]cyclohepta-1,3,6-trien-1-amine
SMILESC=C/C=c1/nc(C2=CC=C(N)C=CC2)[nH]/c1=C/C=C
InChIInChI=1S/C16H17N3/c1-3-6-14-15(7-4-2)19-16(18-14)12-8-5-9-13(17)11-10-12/h3-7,9-11H,1-2,8,17H2,(H,18,19)/b14-6+,15-7+
InChIKeyNFRTUBZNNISIEQ-MKFXEVHTSA-N
MW251.33 g/mol
LogP1.53
Rot. Bonds3

About 4-[(4E,5E)-4,5-bis(prop-2-enylidene)-1H-imidazol-2-yl]cyclohepta-1,3,6-trien-1-amine

4-[(4E,5E)-4,5-bis(prop-2-enylidene)-1H-imidazol-2-yl]cyclohepta-1,3,6-trien-1-amine (PubChem CID 143027019) has the molecular formula C16H17N3 and a molecular weight of 251.33 g/mol. Its IUPAC name is 4-[(4E,5E)-4,5-bis(prop-2-enylidene)-1H-imidazol-2-yl]cyclohepta-1,3,6-trien-1-amine.

Molecular Properties

Compound Name4-[(4E,5E)-4,5-bis(prop-2-enylidene)-1H-imidazol-2-yl]cyclohepta-1,3,6-trien-1-amine
PubChem CID143027019
Molecular FormulaC16H17N3
Molecular Weight251.33 g/mol
Exact Mass251.14
IUPAC Name4-[(4E,5E)-4,5-bis(prop-2-enylidene)-1H-imidazol-2-yl]cyclohepta-1,3,6-trien-1-amine
SMILESC=C/C=c1/nc(C2=CC=C(N)C=CC2)[nH]/c1=C/C=C
InChIInChI=1S/C16H17N3/c1-3-6-14-15(7-4-2)19-16(18-14)12-8-5-9-13(17)11-10-12/h3-7,9-11H,1-2,8,17H2,(H,18,19)/b14-6+,15-7+
InChIKeyNFRTUBZNNISIEQ-MKFXEVHTSA-N
XLogP1.53
TPSA54.70 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500251.33
LogP ≤ 51.53
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

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Frequently Asked Questions

What is the IUPAC name of 4-[(4E,5E)-4,5-bis(prop-2-enylidene)-1H-imidazol-2-yl]cyclohepta-1,3,6-trien-1-amine?
The IUPAC name of 4-[(4E,5E)-4,5-bis(prop-2-enylidene)-1H-imidazol-2-yl]cyclohepta-1,3,6-trien-1-amine (CID 143027019) is 4-[(4E,5E)-4,5-bis(prop-2-enylidene)-1H-imidazol-2-yl]cyclohepta-1,3,6-trien-1-amine.
What is the SMILES notation for 4-[(4E,5E)-4,5-bis(prop-2-enylidene)-1H-imidazol-2-yl]cyclohepta-1,3,6-trien-1-amine?
The canonical SMILES for 4-[(4E,5E)-4,5-bis(prop-2-enylidene)-1H-imidazol-2-yl]cyclohepta-1,3,6-trien-1-amine is C=C/C=c1/nc(C2=CC=C(N)C=CC2)[nH]/c1=C/C=C.
What is the InChIKey of 4-[(4E,5E)-4,5-bis(prop-2-enylidene)-1H-imidazol-2-yl]cyclohepta-1,3,6-trien-1-amine?
The InChIKey is NFRTUBZNNISIEQ-MKFXEVHTSA-N. The full InChI is InChI=1S/C16H17N3/c1-3-6-14-15(7-4-2)19-16(18-14)12-8-5-9-13(17)11-10-12/h3-7,9-11H,1-2,8,17H2,(H,18,19)/b14-6+,15-7+.
What are the key properties of 4-[(4E,5E)-4,5-bis(prop-2-enylidene)-1H-imidazol-2-yl]cyclohepta-1,3,6-trien-1-amine?
4-[(4E,5E)-4,5-bis(prop-2-enylidene)-1H-imidazol-2-yl]cyclohepta-1,3,6-trien-1-amine has a molecular weight of 251.33 g/mol, XLogP of 1.53, 3 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[(4E,5E)-4,5-bis(prop-2-enylidene)-1H-imidazol-2-yl]cyclohepta-1,3,6-trien-1-amine is sourced from PubChem (CID 143027019), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).