2-amino-4-dimethoxyphosphoryl-5-nitro-4H-chromene-3-carbonitrile

C12H12N3O6P — CID 177392239

IUPAC2-amino-4-dimethoxyphosphoryl-5-nitro-4H-chromene-3-carbonitrile
SMILESCOP(=O)(OC)C1C(C#N)=C(N)Oc2cccc([N+](=O)[O-])c21
InChIInChI=1S/C12H12N3O6P/c1-19-22(18,20-2)11-7(6-13)12(14)21-9-5-3-4-8(10(9)11)15(16)17/h3-5,11H,14H2,1-2H3
InChIKeyRCANHXJGYICFST-UHFFFAOYSA-N
MW325.22 g/mol
LogP2.21
Rot. Bonds4

About 2-amino-4-dimethoxyphosphoryl-5-nitro-4H-chromene-3-carbonitrile

2-amino-4-dimethoxyphosphoryl-5-nitro-4H-chromene-3-carbonitrile (PubChem CID 177392239) has the molecular formula C12H12N3O6P and a molecular weight of 325.22 g/mol. Its IUPAC name is 2-amino-4-dimethoxyphosphoryl-5-nitro-4H-chromene-3-carbonitrile.

Molecular Properties

Compound Name2-amino-4-dimethoxyphosphoryl-5-nitro-4H-chromene-3-carbonitrile
PubChem CID177392239
Molecular FormulaC12H12N3O6P
Molecular Weight325.22 g/mol
Exact Mass325.05
IUPAC Name2-amino-4-dimethoxyphosphoryl-5-nitro-4H-chromene-3-carbonitrile
SMILESCOP(=O)(OC)C1C(C#N)=C(N)Oc2cccc([N+](=O)[O-])c21
InChIInChI=1S/C12H12N3O6P/c1-19-22(18,20-2)11-7(6-13)12(14)21-9-5-3-4-8(10(9)11)15(16)17/h3-5,11H,14H2,1-2H3
InChIKeyRCANHXJGYICFST-UHFFFAOYSA-N
XLogP2.21
TPSA137.71 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds4
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500325.22
LogP ≤ 52.21
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}, {'alert_name': 'phosphor', 'substructure': 'N/A'}

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Related Compounds

(4R)-6-amino-4-(2-chloro-6-nitrophenyl)-3-(3-methoxyphenyl)-2,4-dihydropyrano[2,3-c]pyrazole-5-carbonitrile
CID 1414854
[2-amino-3-cyano-4-(2,5-dimethoxyphenyl)-4H-chromen-7-yl] 2-nitrobenzoate
CID 19123055
[2-amino-3-cyano-4-(3-phenoxyphenyl)-4H-chromen-7-yl] 2-nitrobenzoate
CID 19123615
2-nitro-7-oxabicyclo[4.2.0]octa-1,3,5-triene-8-carbonitrile
CID 22060417
ethyl (4R)-6-amino-5-cyano-2-methyl-4-(2-nitrophenyl)-4H-pyran-3-carboxylate
CID 687409
(4R)-6-amino-3-(4-methoxyphenyl)-4-(2-nitrophenyl)-2,4-dihydropyrano[2,3-c]pyrazole-5-carbonitrile
CID 1287442
[2-amino-3-cyano-4-(3,4,5-trimethoxyphenyl)-4H-chromen-7-yl] 2-(2-nitrophenoxy)acetate
CID 19123438
(4R)-2-amino-4-(2-nitrophenyl)-4H-benzo[h]chromene-3-carbonitrile
CID 40548919
(4S)-2-amino-4-(4,5-dimethoxy-2-nitrophenyl)-7-methyl-5-oxo-4H-pyrano[3,2-c]pyran-3-carbonitrile
CID 7431252
(4S)-6-amino-4-(2-nitrophenyl)-3-propyl-2,4-dihydropyrano[2,3-c]pyrazole-5-carbonitrile
CID 743726
(1R)-3-amino-1-(nitromethyl)-1H-benzo[f]chromene-2-carbonitrile
CID 102599470
(4S)-6-amino-4-(2-chloro-6-nitrophenyl)-3-methyl-1-phenyl-4H-pyrano[3,2-d]pyrazole-5-carbonitrile
CID 1289656

Frequently Asked Questions

What is the IUPAC name of 2-amino-4-dimethoxyphosphoryl-5-nitro-4H-chromene-3-carbonitrile?
The IUPAC name of 2-amino-4-dimethoxyphosphoryl-5-nitro-4H-chromene-3-carbonitrile (CID 177392239) is 2-amino-4-dimethoxyphosphoryl-5-nitro-4H-chromene-3-carbonitrile.
What is the SMILES notation for 2-amino-4-dimethoxyphosphoryl-5-nitro-4H-chromene-3-carbonitrile?
The canonical SMILES for 2-amino-4-dimethoxyphosphoryl-5-nitro-4H-chromene-3-carbonitrile is COP(=O)(OC)C1C(C#N)=C(N)Oc2cccc([N+](=O)[O-])c21.
What is the InChIKey of 2-amino-4-dimethoxyphosphoryl-5-nitro-4H-chromene-3-carbonitrile?
The InChIKey is RCANHXJGYICFST-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H12N3O6P/c1-19-22(18,20-2)11-7(6-13)12(14)21-9-5-3-4-8(10(9)11)15(16)17/h3-5,11H,14H2,1-2H3.
What are the key properties of 2-amino-4-dimethoxyphosphoryl-5-nitro-4H-chromene-3-carbonitrile?
2-amino-4-dimethoxyphosphoryl-5-nitro-4H-chromene-3-carbonitrile has a molecular weight of 325.22 g/mol, XLogP of 2.21, 4 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 2-amino-4-dimethoxyphosphoryl-5-nitro-4H-chromene-3-carbonitrile is sourced from PubChem (CID 177392239), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).