4-fluoro-2-[(E)-C-methyl-N-(3-nitroanilino)carbonimidoyl]phenol

C14H12FN3O3 — CID 135614586

IUPAC4-fluoro-2-[(E)-C-methyl-N-(3-nitroanilino)carbonimidoyl]phenol
SMILESC/C(=N\Nc1cccc([N+](=O)[O-])c1)c1cc(F)ccc1O
InChIInChI=1S/C14H12FN3O3/c1-9(13-7-10(15)5-6-14(13)19)16-17-11-3-2-4-12(8-11)18(20)21/h2-8,17,19H,1H3/b16-9+
InChIKeyXCLSZWBRPIGUBP-CXUHLZMHSA-N
MW289.27 g/mol
LogP3.28
Rot. Bonds4

About 4-fluoro-2-[(E)-C-methyl-N-(3-nitroanilino)carbonimidoyl]phenol

4-fluoro-2-[(E)-C-methyl-N-(3-nitroanilino)carbonimidoyl]phenol (PubChem CID 135614586) has the molecular formula C14H12FN3O3 and a molecular weight of 289.27 g/mol. Its IUPAC name is 4-fluoro-2-[(E)-C-methyl-N-(3-nitroanilino)carbonimidoyl]phenol.

Molecular Properties

Compound Name4-fluoro-2-[(E)-C-methyl-N-(3-nitroanilino)carbonimidoyl]phenol
PubChem CID135614586
Molecular FormulaC14H12FN3O3
Molecular Weight289.27 g/mol
Exact Mass289.09
IUPAC Name4-fluoro-2-[(E)-C-methyl-N-(3-nitroanilino)carbonimidoyl]phenol
SMILESC/C(=N\Nc1cccc([N+](=O)[O-])c1)c1cc(F)ccc1O
InChIInChI=1S/C14H12FN3O3/c1-9(13-7-10(15)5-6-14(13)19)16-17-11-3-2-4-12(8-11)18(20)21/h2-8,17,19H,1H3/b16-9+
InChIKeyXCLSZWBRPIGUBP-CXUHLZMHSA-N
XLogP3.28
TPSA87.76 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500289.27
LogP ≤ 53.28
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'hzone_phenol_A(479)', 'substructure': 'N/A'}, {'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Related Compounds

CID 3089902
CID 3089902
CID 135509553
CID 135509553
CID 135519991
CID 135519991
CID 135537585
CID 135537585
CID 135439762
CID 135439762
CID 135455069
CID 135455069
CID 135642212
CID 135642212
CID 3723609
CID 3723609
CID 135440580
CID 135440580
CID 135519867
CID 135519867
CID 135519988
CID 135519988
CID 86261386
CID 86261386

Frequently Asked Questions

What is the IUPAC name of 4-fluoro-2-[(E)-C-methyl-N-(3-nitroanilino)carbonimidoyl]phenol?
The IUPAC name of 4-fluoro-2-[(E)-C-methyl-N-(3-nitroanilino)carbonimidoyl]phenol (CID 135614586) is 4-fluoro-2-[(E)-C-methyl-N-(3-nitroanilino)carbonimidoyl]phenol.
What is the SMILES notation for 4-fluoro-2-[(E)-C-methyl-N-(3-nitroanilino)carbonimidoyl]phenol?
The canonical SMILES for 4-fluoro-2-[(E)-C-methyl-N-(3-nitroanilino)carbonimidoyl]phenol is C/C(=N\Nc1cccc([N+](=O)[O-])c1)c1cc(F)ccc1O.
What is the InChIKey of 4-fluoro-2-[(E)-C-methyl-N-(3-nitroanilino)carbonimidoyl]phenol?
The InChIKey is XCLSZWBRPIGUBP-CXUHLZMHSA-N. The full InChI is InChI=1S/C14H12FN3O3/c1-9(13-7-10(15)5-6-14(13)19)16-17-11-3-2-4-12(8-11)18(20)21/h2-8,17,19H,1H3/b16-9+.
What are the key properties of 4-fluoro-2-[(E)-C-methyl-N-(3-nitroanilino)carbonimidoyl]phenol?
4-fluoro-2-[(E)-C-methyl-N-(3-nitroanilino)carbonimidoyl]phenol has a molecular weight of 289.27 g/mol, XLogP of 3.28, 4 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-fluoro-2-[(E)-C-methyl-N-(3-nitroanilino)carbonimidoyl]phenol is sourced from PubChem (CID 135614586), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).