2-methyl-1-[1-[(2-methyl-3-nitrophenyl)methyl]pyrrol-3-yl]propan-1-one

C16H18N2O3 — CID 79109700

IUPAC2-methyl-1-[1-[(2-methyl-3-nitrophenyl)methyl]pyrrol-3-yl]propan-1-one
SMILESCc1c(Cn2ccc(C(=O)C(C)C)c2)cccc1[N+](=O)[O-]
InChIInChI=1S/C16H18N2O3/c1-11(2)16(19)14-7-8-17(10-14)9-13-5-4-6-15(12(13)3)18(20)21/h4-8,10-11H,9H2,1-3H3
InChIKeyQGQBVJHMMHBHAS-UHFFFAOYSA-N
MW286.33 g/mol
LogP3.59
Rot. Bonds5

About 2-methyl-1-[1-[(2-methyl-3-nitrophenyl)methyl]pyrrol-3-yl]propan-1-one

2-methyl-1-[1-[(2-methyl-3-nitrophenyl)methyl]pyrrol-3-yl]propan-1-one (PubChem CID 79109700) has the molecular formula C16H18N2O3 and a molecular weight of 286.33 g/mol. Its IUPAC name is 2-methyl-1-[1-[(2-methyl-3-nitrophenyl)methyl]pyrrol-3-yl]propan-1-one.

Molecular Properties

Compound Name2-methyl-1-[1-[(2-methyl-3-nitrophenyl)methyl]pyrrol-3-yl]propan-1-one
PubChem CID79109700
Molecular FormulaC16H18N2O3
Molecular Weight286.33 g/mol
Exact Mass286.13
IUPAC Name2-methyl-1-[1-[(2-methyl-3-nitrophenyl)methyl]pyrrol-3-yl]propan-1-one
SMILESCc1c(Cn2ccc(C(=O)C(C)C)c2)cccc1[N+](=O)[O-]
InChIInChI=1S/C16H18N2O3/c1-11(2)16(19)14-7-8-17(10-14)9-13-5-4-6-15(12(13)3)18(20)21/h4-8,10-11H,9H2,1-3H3
InChIKeyQGQBVJHMMHBHAS-UHFFFAOYSA-N
XLogP3.59
TPSA65.14 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500286.33
LogP ≤ 53.59
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Related Compounds

cyclopropyl-[1-[(2-methyl-3-nitrophenyl)methyl]pyrrol-3-yl]methanol
CID 79098208
N-methyl-1-[1-[(2-methyl-3-nitrophenyl)methyl]pyrrol-3-yl]methanamine
CID 66406715
2-methyl-1-[1-[(2-nitrophenyl)methyl]pyrrol-3-yl]propan-1-ol
CID 79097591
1-[1-[(2-fluorophenyl)methyl]pyrrol-3-yl]-2-methylpropan-1-one
CID 79109445
2-methyl-1-[1-(quinolin-8-ylmethyl)pyrrol-3-yl]propan-1-one
CID 79108258
(2R)-2-[(2-methyl-3-nitrophenyl)methylamino]propanoic acid
CID 83194932
1-[1-[(3-bromophenyl)methyl]pyrrol-3-yl]-2-methylpropan-1-one
CID 79108990
N-methyl-2-[(2-methyl-3-nitrophenyl)methylamino]propanamide
CID 54950720
4-(chloromethyl)-1-[(2-methyl-3-nitrophenyl)methyl]imidazole
CID 106720717
N-[[1-[(2-nitrophenyl)methyl]pyrrol-3-yl]methyl]propan-2-amine
CID 66404333
N-[(2-methyl-3-nitrophenyl)methyl]acetamide
CID 103113652
4-methyl-3-[(2-methyl-3-nitrophenyl)methyl]pentan-2-one
CID 62915683

Frequently Asked Questions

What is the IUPAC name of 2-methyl-1-[1-[(2-methyl-3-nitrophenyl)methyl]pyrrol-3-yl]propan-1-one?
The IUPAC name of 2-methyl-1-[1-[(2-methyl-3-nitrophenyl)methyl]pyrrol-3-yl]propan-1-one (CID 79109700) is 2-methyl-1-[1-[(2-methyl-3-nitrophenyl)methyl]pyrrol-3-yl]propan-1-one.
What is the SMILES notation for 2-methyl-1-[1-[(2-methyl-3-nitrophenyl)methyl]pyrrol-3-yl]propan-1-one?
The canonical SMILES for 2-methyl-1-[1-[(2-methyl-3-nitrophenyl)methyl]pyrrol-3-yl]propan-1-one is Cc1c(Cn2ccc(C(=O)C(C)C)c2)cccc1[N+](=O)[O-].
What is the InChIKey of 2-methyl-1-[1-[(2-methyl-3-nitrophenyl)methyl]pyrrol-3-yl]propan-1-one?
The InChIKey is QGQBVJHMMHBHAS-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H18N2O3/c1-11(2)16(19)14-7-8-17(10-14)9-13-5-4-6-15(12(13)3)18(20)21/h4-8,10-11H,9H2,1-3H3.
What are the key properties of 2-methyl-1-[1-[(2-methyl-3-nitrophenyl)methyl]pyrrol-3-yl]propan-1-one?
2-methyl-1-[1-[(2-methyl-3-nitrophenyl)methyl]pyrrol-3-yl]propan-1-one has a molecular weight of 286.33 g/mol, XLogP of 3.59, 5 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-methyl-1-[1-[(2-methyl-3-nitrophenyl)methyl]pyrrol-3-yl]propan-1-one is sourced from PubChem (CID 79109700), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).