azane;1-phenylethanone;1H-pyrrole

C12H16N2O — CID 174731229

IUPACazane;1-phenylethanone;1H-pyrrole
SMILESCC(=O)c1ccccc1.N.c1cc[nH]c1
InChIInChI=1S/C8H8O.C4H5N.H3N/c1-7(9)8-5-3-2-4-6-8;1-2-4-5-3-1;/h2-6H,1H3;1-5H;1H3
InChIKeyJDYZWXMSQXKPPM-UHFFFAOYSA-N
MW204.27 g/mol
LogP3.07
Rot. Bonds1

About azane;1-phenylethanone;1H-pyrrole

azane;1-phenylethanone;1H-pyrrole (PubChem CID 174731229) has the molecular formula C12H16N2O and a molecular weight of 204.27 g/mol. Its IUPAC name is azane;1-phenylethanone;1H-pyrrole.

Molecular Properties

Compound Nameazane;1-phenylethanone;1H-pyrrole
PubChem CID174731229
Molecular FormulaC12H16N2O
Molecular Weight204.27 g/mol
Exact Mass204.13
IUPAC Nameazane;1-phenylethanone;1H-pyrrole
SMILESCC(=O)c1ccccc1.N.c1cc[nH]c1
InChIInChI=1S/C8H8O.C4H5N.H3N/c1-7(9)8-5-3-2-4-6-8;1-2-4-5-3-1;/h2-6H,1H3;1-5H;1H3
InChIKeyJDYZWXMSQXKPPM-UHFFFAOYSA-N
XLogP3.07
TPSA67.86 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds1
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500204.27
LogP ≤ 53.07
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

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Related Compounds

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1-phenylethanone;hydrate;hydrochloride
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ethane;1-phenylethanone;propan-2-one
CID 91456675
CID 173404741
CID 173404741
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CID 91393199
ethane;molecular hydrogen;1-phenylethanone
CID 143067772
nitromethane;1-phenylethanone
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Frequently Asked Questions

What is the IUPAC name of azane;1-phenylethanone;1H-pyrrole?
The IUPAC name of azane;1-phenylethanone;1H-pyrrole (CID 174731229) is azane;1-phenylethanone;1H-pyrrole.
What is the SMILES notation for azane;1-phenylethanone;1H-pyrrole?
The canonical SMILES for azane;1-phenylethanone;1H-pyrrole is CC(=O)c1ccccc1.N.c1cc[nH]c1.
What is the InChIKey of azane;1-phenylethanone;1H-pyrrole?
The InChIKey is JDYZWXMSQXKPPM-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H8O.C4H5N.H3N/c1-7(9)8-5-3-2-4-6-8;1-2-4-5-3-1;/h2-6H,1H3;1-5H;1H3.
What are the key properties of azane;1-phenylethanone;1H-pyrrole?
azane;1-phenylethanone;1H-pyrrole has a molecular weight of 204.27 g/mol, XLogP of 3.07, 1 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for azane;1-phenylethanone;1H-pyrrole is sourced from PubChem (CID 174731229), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).