1-[2-(difluoromethyl)-6-nitro-2H-chromen-4-yl]pyrrolidin-2-one

C14H12F2N2O4 — CID 70280364

IUPAC1-[2-(difluoromethyl)-6-nitro-2H-chromen-4-yl]pyrrolidin-2-one
SMILESO=C1CCCN1C1=CC(C(F)F)Oc2ccc([N+](=O)[O-])cc21
InChIInChI=1S/C14H12F2N2O4/c15-14(16)12-7-10(17-5-1-2-13(17)19)9-6-8(18(20)21)3-4-11(9)22-12/h3-4,6-7,12,14H,1-2,5H2
InChIKeySRDDRQCSEWSSEG-UHFFFAOYSA-N
MW310.26 g/mol
LogP2.58
Rot. Bonds3

About 1-[2-(difluoromethyl)-6-nitro-2H-chromen-4-yl]pyrrolidin-2-one

1-[2-(difluoromethyl)-6-nitro-2H-chromen-4-yl]pyrrolidin-2-one (PubChem CID 70280364) has the molecular formula C14H12F2N2O4 and a molecular weight of 310.26 g/mol. Its IUPAC name is 1-[2-(difluoromethyl)-6-nitro-2H-chromen-4-yl]pyrrolidin-2-one.

Molecular Properties

Compound Name1-[2-(difluoromethyl)-6-nitro-2H-chromen-4-yl]pyrrolidin-2-one
PubChem CID70280364
Molecular FormulaC14H12F2N2O4
Molecular Weight310.26 g/mol
Exact Mass310.08
IUPAC Name1-[2-(difluoromethyl)-6-nitro-2H-chromen-4-yl]pyrrolidin-2-one
SMILESO=C1CCCN1C1=CC(C(F)F)Oc2ccc([N+](=O)[O-])cc21
InChIInChI=1S/C14H12F2N2O4/c15-14(16)12-7-10(17-5-1-2-13(17)19)9-6-8(18(20)21)3-4-11(9)22-12/h3-4,6-7,12,14H,1-2,5H2
InChIKeySRDDRQCSEWSSEG-UHFFFAOYSA-N
XLogP2.58
TPSA72.68 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500310.26
LogP ≤ 52.58
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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Frequently Asked Questions

What is the IUPAC name of 1-[2-(difluoromethyl)-6-nitro-2H-chromen-4-yl]pyrrolidin-2-one?
The IUPAC name of 1-[2-(difluoromethyl)-6-nitro-2H-chromen-4-yl]pyrrolidin-2-one (CID 70280364) is 1-[2-(difluoromethyl)-6-nitro-2H-chromen-4-yl]pyrrolidin-2-one.
What is the SMILES notation for 1-[2-(difluoromethyl)-6-nitro-2H-chromen-4-yl]pyrrolidin-2-one?
The canonical SMILES for 1-[2-(difluoromethyl)-6-nitro-2H-chromen-4-yl]pyrrolidin-2-one is O=C1CCCN1C1=CC(C(F)F)Oc2ccc([N+](=O)[O-])cc21.
What is the InChIKey of 1-[2-(difluoromethyl)-6-nitro-2H-chromen-4-yl]pyrrolidin-2-one?
The InChIKey is SRDDRQCSEWSSEG-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H12F2N2O4/c15-14(16)12-7-10(17-5-1-2-13(17)19)9-6-8(18(20)21)3-4-11(9)22-12/h3-4,6-7,12,14H,1-2,5H2.
What are the key properties of 1-[2-(difluoromethyl)-6-nitro-2H-chromen-4-yl]pyrrolidin-2-one?
1-[2-(difluoromethyl)-6-nitro-2H-chromen-4-yl]pyrrolidin-2-one has a molecular weight of 310.26 g/mol, XLogP of 2.58, 3 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[2-(difluoromethyl)-6-nitro-2H-chromen-4-yl]pyrrolidin-2-one is sourced from PubChem (CID 70280364), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).