(4R)-2-amino-6-fluoro-4-(nitromethyl)-4H-chromene-3-carbonitrile

C11H8FN3O3 — CID 72545961

IUPAC(4R)-2-amino-6-fluoro-4-(nitromethyl)-4H-chromene-3-carbonitrile
SMILESN#CC1=C(N)Oc2ccc(F)cc2[C@H]1C[N+](=O)[O-]
InChIInChI=1S/C11H8FN3O3/c12-6-1-2-10-7(3-6)9(5-15(16)17)8(4-13)11(14)18-10/h1-3,9H,5,14H2/t9-/m1/s1
InChIKeyKLQRSEOMECZCFZ-SECBINFHSA-N
MW249.20 g/mol
LogP1.27
Rot. Bonds2

About (4R)-2-amino-6-fluoro-4-(nitromethyl)-4H-chromene-3-carbonitrile

(4R)-2-amino-6-fluoro-4-(nitromethyl)-4H-chromene-3-carbonitrile (PubChem CID 72545961) has the molecular formula C11H8FN3O3 and a molecular weight of 249.20 g/mol. Its IUPAC name is (4R)-2-amino-6-fluoro-4-(nitromethyl)-4H-chromene-3-carbonitrile.

Molecular Properties

Compound Name(4R)-2-amino-6-fluoro-4-(nitromethyl)-4H-chromene-3-carbonitrile
PubChem CID72545961
Molecular FormulaC11H8FN3O3
Molecular Weight249.20 g/mol
Exact Mass249.05
IUPAC Name(4R)-2-amino-6-fluoro-4-(nitromethyl)-4H-chromene-3-carbonitrile
SMILESN#CC1=C(N)Oc2ccc(F)cc2[C@H]1C[N+](=O)[O-]
InChIInChI=1S/C11H8FN3O3/c12-6-1-2-10-7(3-6)9(5-15(16)17)8(4-13)11(14)18-10/h1-3,9H,5,14H2/t9-/m1/s1
InChIKeyKLQRSEOMECZCFZ-SECBINFHSA-N
XLogP1.27
TPSA102.18 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds2
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500249.20
LogP ≤ 51.27
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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

2-amino-6-fluoro-4-(nitromethyl)-4H-chromene-3-carbonitrile
CID 71466901
(4R)-2-amino-6-bromo-4-(nitromethyl)-4H-chromene-3-carbonitrile
CID 56839602
(1R)-3-amino-1-(nitromethyl)-1H-benzo[f]chromene-2-carbonitrile
CID 102599470
2-amino-6-chloro-4-(2-oxobutyl)-4H-chromene-3-carbonitrile
CID 135002607
[2-amino-3-cyano-4-(4-fluorophenyl)-4H-chromen-7-yl] 4-nitrobenzoate
CID 19121929
(4S)-2-amino-4-(2-bromo-4-fluorophenyl)-7-methyl-5-oxo-4H-pyrano[3,2-c]pyran-3-carbonitrile
CID 1022792
[2-amino-3-cyano-4-(3-fluorophenyl)-4H-chromen-7-yl] 4-nitrobenzoate
CID 19123767
3-amino-1-(3-fluorophenyl)-1H-benzo[f]chromene-2-carbonitrile
CID 613563
(1S)-3-amino-1-(3-fluorophenyl)-1H-benzo[f]chromene-2-carbonitrile
CID 689413
ethyl 6-amino-5-cyano-4-(5-fluoro-2-methylsulfonylphenyl)-2-methyl-4H-pyran-3-carboxylate
CID 169391099
(4R)-2,6-diamino-4-(2-fluorophenyl)-4H-chromene-3-carbonitrile
CID 902357
1-[(1R)-6-fluoro-3-methyl-1-(nitromethyl)-1H-inden-2-yl]ethanone
CID 132501362

Frequently Asked Questions

What is the IUPAC name of (4R)-2-amino-6-fluoro-4-(nitromethyl)-4H-chromene-3-carbonitrile?
The IUPAC name of (4R)-2-amino-6-fluoro-4-(nitromethyl)-4H-chromene-3-carbonitrile (CID 72545961) is (4R)-2-amino-6-fluoro-4-(nitromethyl)-4H-chromene-3-carbonitrile.
What is the SMILES notation for (4R)-2-amino-6-fluoro-4-(nitromethyl)-4H-chromene-3-carbonitrile?
The canonical SMILES for (4R)-2-amino-6-fluoro-4-(nitromethyl)-4H-chromene-3-carbonitrile is N#CC1=C(N)Oc2ccc(F)cc2[C@H]1C[N+](=O)[O-].
What is the InChIKey of (4R)-2-amino-6-fluoro-4-(nitromethyl)-4H-chromene-3-carbonitrile?
The InChIKey is KLQRSEOMECZCFZ-SECBINFHSA-N. The full InChI is InChI=1S/C11H8FN3O3/c12-6-1-2-10-7(3-6)9(5-15(16)17)8(4-13)11(14)18-10/h1-3,9H,5,14H2/t9-/m1/s1.
What are the key properties of (4R)-2-amino-6-fluoro-4-(nitromethyl)-4H-chromene-3-carbonitrile?
(4R)-2-amino-6-fluoro-4-(nitromethyl)-4H-chromene-3-carbonitrile has a molecular weight of 249.20 g/mol, XLogP of 1.27, 2 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (4R)-2-amino-6-fluoro-4-(nitromethyl)-4H-chromene-3-carbonitrile is sourced from PubChem (CID 72545961), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).