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

C13H11FN2O3 — CID 57366133

IUPAC(6-amino-6-fluoro-3-nitrocyclohexa-2,4-dien-1-yl)-phenylmethanone
SMILESNC1(F)C=CC([N+](=O)[O-])=CC1C(=O)c1ccccc1
InChIInChI=1S/C13H11FN2O3/c14-13(15)7-6-10(16(18)19)8-11(13)12(17)9-4-2-1-3-5-9/h1-8,11H,15H2
InChIKeyTVQHROXJMKYUGZ-UHFFFAOYSA-N
MW262.24 g/mol
LogP1.84
Rot. Bonds3

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

(6-amino-6-fluoro-3-nitrocyclohexa-2,4-dien-1-yl)-phenylmethanone (PubChem CID 57366133) has the molecular formula C13H11FN2O3 and a molecular weight of 262.24 g/mol. Its IUPAC name is (6-amino-6-fluoro-3-nitrocyclohexa-2,4-dien-1-yl)-phenylmethanone.

Molecular Properties

Compound Name(6-amino-6-fluoro-3-nitrocyclohexa-2,4-dien-1-yl)-phenylmethanone
PubChem CID57366133
Molecular FormulaC13H11FN2O3
Molecular Weight262.24 g/mol
Exact Mass262.08
IUPAC Name(6-amino-6-fluoro-3-nitrocyclohexa-2,4-dien-1-yl)-phenylmethanone
SMILESNC1(F)C=CC([N+](=O)[O-])=CC1C(=O)c1ccccc1
InChIInChI=1S/C13H11FN2O3/c14-13(15)7-6-10(16(18)19)8-11(13)12(17)9-4-2-1-3-5-9/h1-8,11H,15H2
InChIKeyTVQHROXJMKYUGZ-UHFFFAOYSA-N
XLogP1.84
TPSA86.23 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500262.24
LogP ≤ 51.84
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-6-fluoro-3-nitrocyclohexa-2,4-dien-1-yl)-phenylmethanone?
The IUPAC name of (6-amino-6-fluoro-3-nitrocyclohexa-2,4-dien-1-yl)-phenylmethanone (CID 57366133) is (6-amino-6-fluoro-3-nitrocyclohexa-2,4-dien-1-yl)-phenylmethanone.
What is the SMILES notation for (6-amino-6-fluoro-3-nitrocyclohexa-2,4-dien-1-yl)-phenylmethanone?
The canonical SMILES for (6-amino-6-fluoro-3-nitrocyclohexa-2,4-dien-1-yl)-phenylmethanone is NC1(F)C=CC([N+](=O)[O-])=CC1C(=O)c1ccccc1.
What is the InChIKey of (6-amino-6-fluoro-3-nitrocyclohexa-2,4-dien-1-yl)-phenylmethanone?
The InChIKey is TVQHROXJMKYUGZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H11FN2O3/c14-13(15)7-6-10(16(18)19)8-11(13)12(17)9-4-2-1-3-5-9/h1-8,11H,15H2.
What are the key properties of (6-amino-6-fluoro-3-nitrocyclohexa-2,4-dien-1-yl)-phenylmethanone?
(6-amino-6-fluoro-3-nitrocyclohexa-2,4-dien-1-yl)-phenylmethanone has a molecular weight of 262.24 g/mol, XLogP of 1.84, 3 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (6-amino-6-fluoro-3-nitrocyclohexa-2,4-dien-1-yl)-phenylmethanone is sourced from PubChem (CID 57366133), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).