1-[2-nitro-5-(trifluoromethyl)phenyl]-3H-pyrrol-2-one

C11H7F3N2O3 — CID 167459784

IUPAC1-[2-nitro-5-(trifluoromethyl)phenyl]-3H-pyrrol-2-one
SMILESO=C1CC=CN1c1cc(C(F)(F)F)ccc1[N+](=O)[O-]
InChIInChI=1S/C11H7F3N2O3/c12-11(13,14)7-3-4-8(16(18)19)9(6-7)15-5-1-2-10(15)17/h1,3-6H,2H2
InChIKeyAMCZJMQPRIHRSN-UHFFFAOYSA-N
MW272.18 g/mol
LogP2.86
Rot. Bonds2

About 1-[2-nitro-5-(trifluoromethyl)phenyl]-3H-pyrrol-2-one

1-[2-nitro-5-(trifluoromethyl)phenyl]-3H-pyrrol-2-one (PubChem CID 167459784) has the molecular formula C11H7F3N2O3 and a molecular weight of 272.18 g/mol. Its IUPAC name is 1-[2-nitro-5-(trifluoromethyl)phenyl]-3H-pyrrol-2-one.

Molecular Properties

Compound Name1-[2-nitro-5-(trifluoromethyl)phenyl]-3H-pyrrol-2-one
PubChem CID167459784
Molecular FormulaC11H7F3N2O3
Molecular Weight272.18 g/mol
Exact Mass272.04
IUPAC Name1-[2-nitro-5-(trifluoromethyl)phenyl]-3H-pyrrol-2-one
SMILESO=C1CC=CN1c1cc(C(F)(F)F)ccc1[N+](=O)[O-]
InChIInChI=1S/C11H7F3N2O3/c12-11(13,14)7-3-4-8(16(18)19)9(6-7)15-5-1-2-10(15)17/h1,3-6H,2H2
InChIKeyAMCZJMQPRIHRSN-UHFFFAOYSA-N
XLogP2.86
TPSA63.45 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500272.18
LogP ≤ 52.86
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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

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4-[2-nitro-4-(trifluoromethyl)phenyl]thiomorpholine
CID 2732236
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CID 133478173
2-[4-[2-nitro-4-(trifluoromethyl)phenyl]piperazin-1-yl]pyrimidine
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CID 139541366

Frequently Asked Questions

What is the IUPAC name of 1-[2-nitro-5-(trifluoromethyl)phenyl]-3H-pyrrol-2-one?
The IUPAC name of 1-[2-nitro-5-(trifluoromethyl)phenyl]-3H-pyrrol-2-one (CID 167459784) is 1-[2-nitro-5-(trifluoromethyl)phenyl]-3H-pyrrol-2-one.
What is the SMILES notation for 1-[2-nitro-5-(trifluoromethyl)phenyl]-3H-pyrrol-2-one?
The canonical SMILES for 1-[2-nitro-5-(trifluoromethyl)phenyl]-3H-pyrrol-2-one is O=C1CC=CN1c1cc(C(F)(F)F)ccc1[N+](=O)[O-].
What is the InChIKey of 1-[2-nitro-5-(trifluoromethyl)phenyl]-3H-pyrrol-2-one?
The InChIKey is AMCZJMQPRIHRSN-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H7F3N2O3/c12-11(13,14)7-3-4-8(16(18)19)9(6-7)15-5-1-2-10(15)17/h1,3-6H,2H2.
What are the key properties of 1-[2-nitro-5-(trifluoromethyl)phenyl]-3H-pyrrol-2-one?
1-[2-nitro-5-(trifluoromethyl)phenyl]-3H-pyrrol-2-one has a molecular weight of 272.18 g/mol, XLogP of 2.86, 2 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[2-nitro-5-(trifluoromethyl)phenyl]-3H-pyrrol-2-one is sourced from PubChem (CID 167459784), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).