methyl (3E)-3-(2,9-dihydro-1H-pyrrolo[2,1-b]quinazolin-3-ylidene)propanoate

C15H16N2O2 — CID 53299016

IUPACmethyl (3E)-3-(2,9-dihydro-1H-pyrrolo[2,1-b]quinazolin-3-ylidene)propanoate
SMILESCOC(=O)C/C=C1\CCN2Cc3ccccc3N=C12
InChIInChI=1S/C15H16N2O2/c1-19-14(18)7-6-11-8-9-17-10-12-4-2-3-5-13(12)16-15(11)17/h2-6H,7-10H2,1H3/b11-6+
InChIKeyYHPOQGCQZRRTJE-IZZDOVSWSA-N
MW256.31 g/mol
LogP2.43
Rot. Bonds2

About methyl (3E)-3-(2,9-dihydro-1H-pyrrolo[2,1-b]quinazolin-3-ylidene)propanoate

methyl (3E)-3-(2,9-dihydro-1H-pyrrolo[2,1-b]quinazolin-3-ylidene)propanoate (PubChem CID 53299016) has the molecular formula C15H16N2O2 and a molecular weight of 256.31 g/mol. Its IUPAC name is methyl (3E)-3-(2,9-dihydro-1H-pyrrolo[2,1-b]quinazolin-3-ylidene)propanoate.

Molecular Properties

Compound Namemethyl (3E)-3-(2,9-dihydro-1H-pyrrolo[2,1-b]quinazolin-3-ylidene)propanoate
PubChem CID53299016
Molecular FormulaC15H16N2O2
Molecular Weight256.31 g/mol
Exact Mass256.12
IUPAC Namemethyl (3E)-3-(2,9-dihydro-1H-pyrrolo[2,1-b]quinazolin-3-ylidene)propanoate
SMILESCOC(=O)C/C=C1\CCN2Cc3ccccc3N=C12
InChIInChI=1S/C15H16N2O2/c1-19-14(18)7-6-11-8-9-17-10-12-4-2-3-5-13(12)16-15(11)17/h2-6H,7-10H2,1H3/b11-6+
InChIKeyYHPOQGCQZRRTJE-IZZDOVSWSA-N
XLogP2.43
TPSA41.90 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500256.31
LogP ≤ 52.43
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of methyl (3E)-3-(2,9-dihydro-1H-pyrrolo[2,1-b]quinazolin-3-ylidene)propanoate?
The IUPAC name of methyl (3E)-3-(2,9-dihydro-1H-pyrrolo[2,1-b]quinazolin-3-ylidene)propanoate (CID 53299016) is methyl (3E)-3-(2,9-dihydro-1H-pyrrolo[2,1-b]quinazolin-3-ylidene)propanoate.
What is the SMILES notation for methyl (3E)-3-(2,9-dihydro-1H-pyrrolo[2,1-b]quinazolin-3-ylidene)propanoate?
The canonical SMILES for methyl (3E)-3-(2,9-dihydro-1H-pyrrolo[2,1-b]quinazolin-3-ylidene)propanoate is COC(=O)C/C=C1\CCN2Cc3ccccc3N=C12.
What is the InChIKey of methyl (3E)-3-(2,9-dihydro-1H-pyrrolo[2,1-b]quinazolin-3-ylidene)propanoate?
The InChIKey is YHPOQGCQZRRTJE-IZZDOVSWSA-N. The full InChI is InChI=1S/C15H16N2O2/c1-19-14(18)7-6-11-8-9-17-10-12-4-2-3-5-13(12)16-15(11)17/h2-6H,7-10H2,1H3/b11-6+.
What are the key properties of methyl (3E)-3-(2,9-dihydro-1H-pyrrolo[2,1-b]quinazolin-3-ylidene)propanoate?
methyl (3E)-3-(2,9-dihydro-1H-pyrrolo[2,1-b]quinazolin-3-ylidene)propanoate has a molecular weight of 256.31 g/mol, XLogP of 2.43, 2 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for methyl (3E)-3-(2,9-dihydro-1H-pyrrolo[2,1-b]quinazolin-3-ylidene)propanoate is sourced from PubChem (CID 53299016), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).