1,1-bis(1H-pyrrol-2-yl)butan-2-one

C12H14N2O — CID 56629782

IUPAC1,1-bis(1H-pyrrol-2-yl)butan-2-one
SMILESCCC(=O)C(c1ccc[nH]1)c1ccc[nH]1
InChIInChI=1S/C12H14N2O/c1-2-11(15)12(9-5-3-7-13-9)10-6-4-8-14-10/h3-8,12-14H,2H2,1H3
InChIKeyMZSPLCMYCNIGHU-UHFFFAOYSA-N
MW202.26 g/mol
LogP2.45
Rot. Bonds4

About 1,1-bis(1H-pyrrol-2-yl)butan-2-one

1,1-bis(1H-pyrrol-2-yl)butan-2-one (PubChem CID 56629782) has the molecular formula C12H14N2O and a molecular weight of 202.26 g/mol. Its IUPAC name is 1,1-bis(1H-pyrrol-2-yl)butan-2-one.

Molecular Properties

Compound Name1,1-bis(1H-pyrrol-2-yl)butan-2-one
PubChem CID56629782
Molecular FormulaC12H14N2O
Molecular Weight202.26 g/mol
Exact Mass202.11
IUPAC Name1,1-bis(1H-pyrrol-2-yl)butan-2-one
SMILESCCC(=O)C(c1ccc[nH]1)c1ccc[nH]1
InChIInChI=1S/C12H14N2O/c1-2-11(15)12(9-5-3-7-13-9)10-6-4-8-14-10/h3-8,12-14H,2H2,1H3
InChIKeyMZSPLCMYCNIGHU-UHFFFAOYSA-N
XLogP2.45
TPSA48.65 Ų
H-Bond Donors2
H-Bond Acceptors1
Rotatable Bonds4
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500202.26
LogP ≤ 52.45
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 101

Analyze 1,1-bis(1H-pyrrol-2-yl)butan-2-one with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

(1S)-1-(1H-pyrrol-2-yl)propan-1-ol
CID 78962664
1,5-dichloro-2,4-bis(1H-pyrrol-2-yl)pentan-3-one
CID 174516218
diethyl 2-[bis(1H-pyrrol-2-yl)methyl]propanedioate
CID 86039346
ethyl (2S,3R)-2,3-dihydroxy-3-(1H-pyrrol-2-yl)propanoate
CID 101221503
ethyl (3R)-3-amino-2-fluoro-3-(1H-pyrrol-2-yl)propanoate
CID 171240215
ethyl 2,3-dihydroxy-3-(1H-pyrrol-2-yl)propanoate
CID 171867443
2-phenyl-2-(1H-pyrrol-2-yl)acetamide
CID 172712190
1-bromo-1-(1H-pyrrol-2-yl)propan-2-one
CID 116859787
1-(1H-pyrrol-2-yl)butan-1-ol
CID 57024972
N-(3-oxopentan-2-yl)-1H-pyrrole-2-carboxamide
CID 166130167
ethyl (3R)-3-amino-2-fluoro-3-(1H-pyrrol-2-yl)propanoate;hydrochloride
CID 171240216
ethoxy(1H-pyrrol-2-yl)methanol
CID 163959150

Frequently Asked Questions

What is the IUPAC name of 1,1-bis(1H-pyrrol-2-yl)butan-2-one?
The IUPAC name of 1,1-bis(1H-pyrrol-2-yl)butan-2-one (CID 56629782) is 1,1-bis(1H-pyrrol-2-yl)butan-2-one.
What is the SMILES notation for 1,1-bis(1H-pyrrol-2-yl)butan-2-one?
The canonical SMILES for 1,1-bis(1H-pyrrol-2-yl)butan-2-one is CCC(=O)C(c1ccc[nH]1)c1ccc[nH]1.
What is the InChIKey of 1,1-bis(1H-pyrrol-2-yl)butan-2-one?
The InChIKey is MZSPLCMYCNIGHU-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H14N2O/c1-2-11(15)12(9-5-3-7-13-9)10-6-4-8-14-10/h3-8,12-14H,2H2,1H3.
What are the key properties of 1,1-bis(1H-pyrrol-2-yl)butan-2-one?
1,1-bis(1H-pyrrol-2-yl)butan-2-one has a molecular weight of 202.26 g/mol, XLogP of 2.45, 4 rotatable bonds, 2 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 1,1-bis(1H-pyrrol-2-yl)butan-2-one is sourced from PubChem (CID 56629782), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).