2-[2-diazo-5-phenylimino-4-(2-phosphonoethyl)cyclohex-3-en-1-yl]ethylphosphonic acid

C16H21N3O6P2 — CID 57269219

IUPAC2-[2-diazo-5-phenylimino-4-(2-phosphonoethyl)cyclohex-3-en-1-yl]ethylphosphonic acid
SMILES[N-]=[N+]=C1C=C(CCP(=O)(O)O)/C(=N/c2ccccc2)CC1CCP(=O)(O)O
InChIInChI=1S/C16H21N3O6P2/c17-19-16-11-12(6-8-26(20,21)22)15(18-14-4-2-1-3-5-14)10-13(16)7-9-27(23,24)25/h1-5,11,13H,6-10H2,(H2,20,21,22)(H2,23,24,25)/b18-15+
InChIKeyRWVGGIQUTZJFDH-OBGWFSINSA-N
MW413.31 g/mol
LogP2.51
Rot. Bonds7

About 2-[2-diazo-5-phenylimino-4-(2-phosphonoethyl)cyclohex-3-en-1-yl]ethylphosphonic acid

2-[2-diazo-5-phenylimino-4-(2-phosphonoethyl)cyclohex-3-en-1-yl]ethylphosphonic acid (PubChem CID 57269219) has the molecular formula C16H21N3O6P2 and a molecular weight of 413.31 g/mol. Its IUPAC name is 2-[2-diazo-5-phenylimino-4-(2-phosphonoethyl)cyclohex-3-en-1-yl]ethylphosphonic acid.

Molecular Properties

Compound Name2-[2-diazo-5-phenylimino-4-(2-phosphonoethyl)cyclohex-3-en-1-yl]ethylphosphonic acid
PubChem CID57269219
Molecular FormulaC16H21N3O6P2
Molecular Weight413.31 g/mol
Exact Mass413.09
IUPAC Name2-[2-diazo-5-phenylimino-4-(2-phosphonoethyl)cyclohex-3-en-1-yl]ethylphosphonic acid
SMILES[N-]=[N+]=C1C=C(CCP(=O)(O)O)/C(=N/c2ccccc2)CC1CCP(=O)(O)O
InChIInChI=1S/C16H21N3O6P2/c17-19-16-11-12(6-8-26(20,21)22)15(18-14-4-2-1-3-5-14)10-13(16)7-9-27(23,24)25/h1-5,11,13H,6-10H2,(H2,20,21,22)(H2,23,24,25)/b18-15+
InChIKeyRWVGGIQUTZJFDH-OBGWFSINSA-N
XLogP2.51
TPSA163.82 Ų
H-Bond Donors4
H-Bond Acceptors3
Rotatable Bonds7
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500413.31
LogP ≤ 52.51
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 103

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

(3-diazo-6-phenyliminocyclohexen-1-yl)phosphonic acid
CID 57235169
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CID 57120772
3-diazo-1-hydroxy-2H-naphthalene-2-sulfonic acid;hydrochloride
CID 88727138
phenyl dihydrogen phosphate;2-phosphonoethylphosphonic acid
CID 158952926
N-diazo-(2,2-diphenylethoxy)phosphonamidic acid
CID 168877772
12-phenoxydodecylphosphonic acid
CID 102430070
benzylbenzene;phosphoric acid
CID 161249494
azidobenzene;2-methylidenecyclohexan-1-one
CID 174451839
2-(N-azidoanilino)acetic acid
CID 54355465
lithium ethyl 5-phenylimino-2,4-dihydro-1,3-selenazol-2-ide-4-carboxylate
CID 135052600
(2R,4R)-4-(phosphonomethyl)-1,2,3,4-tetrahydroquinoline-2-carboxylic acid
CID 14850776
(2S,4S)-4-(phosphonomethyl)-1,2,3,4-tetrahydroquinoline-2-carboxylic acid
CID 54398449

Frequently Asked Questions

What is the IUPAC name of 2-[2-diazo-5-phenylimino-4-(2-phosphonoethyl)cyclohex-3-en-1-yl]ethylphosphonic acid?
The IUPAC name of 2-[2-diazo-5-phenylimino-4-(2-phosphonoethyl)cyclohex-3-en-1-yl]ethylphosphonic acid (CID 57269219) is 2-[2-diazo-5-phenylimino-4-(2-phosphonoethyl)cyclohex-3-en-1-yl]ethylphosphonic acid.
What is the SMILES notation for 2-[2-diazo-5-phenylimino-4-(2-phosphonoethyl)cyclohex-3-en-1-yl]ethylphosphonic acid?
The canonical SMILES for 2-[2-diazo-5-phenylimino-4-(2-phosphonoethyl)cyclohex-3-en-1-yl]ethylphosphonic acid is [N-]=[N+]=C1C=C(CCP(=O)(O)O)/C(=N/c2ccccc2)CC1CCP(=O)(O)O.
What is the InChIKey of 2-[2-diazo-5-phenylimino-4-(2-phosphonoethyl)cyclohex-3-en-1-yl]ethylphosphonic acid?
The InChIKey is RWVGGIQUTZJFDH-OBGWFSINSA-N. The full InChI is InChI=1S/C16H21N3O6P2/c17-19-16-11-12(6-8-26(20,21)22)15(18-14-4-2-1-3-5-14)10-13(16)7-9-27(23,24)25/h1-5,11,13H,6-10H2,(H2,20,21,22)(H2,23,24,25)/b18-15+.
What are the key properties of 2-[2-diazo-5-phenylimino-4-(2-phosphonoethyl)cyclohex-3-en-1-yl]ethylphosphonic acid?
2-[2-diazo-5-phenylimino-4-(2-phosphonoethyl)cyclohex-3-en-1-yl]ethylphosphonic acid has a molecular weight of 413.31 g/mol, XLogP of 2.51, 7 rotatable bonds, 4 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[2-diazo-5-phenylimino-4-(2-phosphonoethyl)cyclohex-3-en-1-yl]ethylphosphonic acid is sourced from PubChem (CID 57269219), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).