(3-diazo-6-phenyliminocyclohexen-1-yl)phosphonic acid

C12H12N3O3P — CID 57235169

IUPAC(3-diazo-6-phenyliminocyclohexen-1-yl)phosphonic acid
SMILES[N-]=[N+]=C1C=C(P(=O)(O)O)/C(=N/c2ccccc2)CC1
InChIInChI=1S/C12H12N3O3P/c13-15-10-6-7-11(12(8-10)19(16,17)18)14-9-4-2-1-3-5-9/h1-5,8H,6-7H2,(H2,16,17,18)/b14-11+
InChIKeyADGLLKHBODHSOF-SDNWHVSQSA-N
MW277.22 g/mol
LogP2.29
Rot. Bonds2

About (3-diazo-6-phenyliminocyclohexen-1-yl)phosphonic acid

(3-diazo-6-phenyliminocyclohexen-1-yl)phosphonic acid (PubChem CID 57235169) has the molecular formula C12H12N3O3P and a molecular weight of 277.22 g/mol. Its IUPAC name is (3-diazo-6-phenyliminocyclohexen-1-yl)phosphonic acid.

Molecular Properties

Compound Name(3-diazo-6-phenyliminocyclohexen-1-yl)phosphonic acid
PubChem CID57235169
Molecular FormulaC12H12N3O3P
Molecular Weight277.22 g/mol
Exact Mass277.06
IUPAC Name(3-diazo-6-phenyliminocyclohexen-1-yl)phosphonic acid
SMILES[N-]=[N+]=C1C=C(P(=O)(O)O)/C(=N/c2ccccc2)CC1
InChIInChI=1S/C12H12N3O3P/c13-15-10-6-7-11(12(8-10)19(16,17)18)14-9-4-2-1-3-5-9/h1-5,8H,6-7H2,(H2,16,17,18)/b14-11+
InChIKeyADGLLKHBODHSOF-SDNWHVSQSA-N
XLogP2.29
TPSA106.29 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500277.22
LogP ≤ 52.29
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'azo_A(324)', 'substructure': 'N/A'}, {'alert_name': 'diazo_group', 'substructure': 'N/A'}, {'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'phosphor', 'substructure': 'N/A'}, {'alert_name': 'quaternary_nitrogen_3', 'substructure': 'N/A'}

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Related Compounds

2-[2-diazo-5-phenylimino-4-(2-phosphonoethyl)cyclohex-3-en-1-yl]ethylphosphonic acid
CID 57269219
2-(6-diazo-3-phenyliminocyclohexen-1-yl)oxyethyl-hydroxy-oxophosphanium
CID 57120772
4-phenyliminocyclohexan-1-ol
CID 19962596
1-(4-azidophenyl)-2-phenylethane-1,2-dione
CID 89499580
3-diazo-6-phenylsulfanylcyclohexa-1,5-diene-1-sulfonic acid
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[azidomethyl(phenylmethoxy)phosphoryl]oxymethylbenzene
CID 10591556
N-diazo-(2,2-diphenylethoxy)phosphonamidic acid
CID 168877772
phenylphosphonic acid;phosphane
CID 157219344
phenylalumane;phosphoric acid
CID 174850523
CID 66766975
CID 66766975
phenylphosphonic acid;terbium
CID 175289814
N-phenylbicyclo[4.1.0]hept-1(6)-en-7-imine
CID 101088873

Frequently Asked Questions

What is the IUPAC name of (3-diazo-6-phenyliminocyclohexen-1-yl)phosphonic acid?
The IUPAC name of (3-diazo-6-phenyliminocyclohexen-1-yl)phosphonic acid (CID 57235169) is (3-diazo-6-phenyliminocyclohexen-1-yl)phosphonic acid.
What is the SMILES notation for (3-diazo-6-phenyliminocyclohexen-1-yl)phosphonic acid?
The canonical SMILES for (3-diazo-6-phenyliminocyclohexen-1-yl)phosphonic acid is [N-]=[N+]=C1C=C(P(=O)(O)O)/C(=N/c2ccccc2)CC1.
What is the InChIKey of (3-diazo-6-phenyliminocyclohexen-1-yl)phosphonic acid?
The InChIKey is ADGLLKHBODHSOF-SDNWHVSQSA-N. The full InChI is InChI=1S/C12H12N3O3P/c13-15-10-6-7-11(12(8-10)19(16,17)18)14-9-4-2-1-3-5-9/h1-5,8H,6-7H2,(H2,16,17,18)/b14-11+.
What are the key properties of (3-diazo-6-phenyliminocyclohexen-1-yl)phosphonic acid?
(3-diazo-6-phenyliminocyclohexen-1-yl)phosphonic acid has a molecular weight of 277.22 g/mol, XLogP of 2.29, 2 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (3-diazo-6-phenyliminocyclohexen-1-yl)phosphonic acid is sourced from PubChem (CID 57235169), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).