(6-amino-4,6-difluoro-3-nitrocyclohexa-2,4-dien-1-yl)-phenylmethanone

C13H10F2N2O3 — CID 70406629

IUPAC(6-amino-4,6-difluoro-3-nitrocyclohexa-2,4-dien-1-yl)-phenylmethanone
SMILESNC1(F)C=C(F)C([N+](=O)[O-])=CC1C(=O)c1ccccc1
InChIInChI=1S/C13H10F2N2O3/c14-10-7-13(15,16)9(6-11(10)17(19)20)12(18)8-4-2-1-3-5-8/h1-7,9H,16H2
InChIKeyROGZDVUQIKLNCD-UHFFFAOYSA-N
MW280.23 g/mol
LogP2.14
Rot. Bonds3

About (6-amino-4,6-difluoro-3-nitrocyclohexa-2,4-dien-1-yl)-phenylmethanone

(6-amino-4,6-difluoro-3-nitrocyclohexa-2,4-dien-1-yl)-phenylmethanone (PubChem CID 70406629) has the molecular formula C13H10F2N2O3 and a molecular weight of 280.23 g/mol. Its IUPAC name is (6-amino-4,6-difluoro-3-nitrocyclohexa-2,4-dien-1-yl)-phenylmethanone.

Molecular Properties

Compound Name(6-amino-4,6-difluoro-3-nitrocyclohexa-2,4-dien-1-yl)-phenylmethanone
PubChem CID70406629
Molecular FormulaC13H10F2N2O3
Molecular Weight280.23 g/mol
Exact Mass280.07
IUPAC Name(6-amino-4,6-difluoro-3-nitrocyclohexa-2,4-dien-1-yl)-phenylmethanone
SMILESNC1(F)C=C(F)C([N+](=O)[O-])=CC1C(=O)c1ccccc1
InChIInChI=1S/C13H10F2N2O3/c14-10-7-13(15,16)9(6-11(10)17(19)20)12(18)8-4-2-1-3-5-8/h1-7,9H,16H2
InChIKeyROGZDVUQIKLNCD-UHFFFAOYSA-N
XLogP2.14
TPSA86.23 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500280.23
LogP ≤ 52.14
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'N-C-halo', 'substructure': 'N/A'}, {'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 (6-amino-4,6-difluoro-3-nitrocyclohexa-2,4-dien-1-yl)-phenylmethanone?
The IUPAC name of (6-amino-4,6-difluoro-3-nitrocyclohexa-2,4-dien-1-yl)-phenylmethanone (CID 70406629) is (6-amino-4,6-difluoro-3-nitrocyclohexa-2,4-dien-1-yl)-phenylmethanone.
What is the SMILES notation for (6-amino-4,6-difluoro-3-nitrocyclohexa-2,4-dien-1-yl)-phenylmethanone?
The canonical SMILES for (6-amino-4,6-difluoro-3-nitrocyclohexa-2,4-dien-1-yl)-phenylmethanone is NC1(F)C=C(F)C([N+](=O)[O-])=CC1C(=O)c1ccccc1.
What is the InChIKey of (6-amino-4,6-difluoro-3-nitrocyclohexa-2,4-dien-1-yl)-phenylmethanone?
The InChIKey is ROGZDVUQIKLNCD-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H10F2N2O3/c14-10-7-13(15,16)9(6-11(10)17(19)20)12(18)8-4-2-1-3-5-8/h1-7,9H,16H2.
What are the key properties of (6-amino-4,6-difluoro-3-nitrocyclohexa-2,4-dien-1-yl)-phenylmethanone?
(6-amino-4,6-difluoro-3-nitrocyclohexa-2,4-dien-1-yl)-phenylmethanone has a molecular weight of 280.23 g/mol, XLogP of 2.14, 3 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (6-amino-4,6-difluoro-3-nitrocyclohexa-2,4-dien-1-yl)-phenylmethanone is sourced from PubChem (CID 70406629), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).