[1-cyano-8,8-dimethyl-2-oxo-1-(triphenyl-λ5-phosphanylidene)nonan-3-yl]carbamic acid

C31H35N2O3P — CID 87987989

IUPAC[1-cyano-8,8-dimethyl-2-oxo-1-(triphenyl-λ5-phosphanylidene)nonan-3-yl]carbamic acid
SMILESCC(C)(C)CCCCC(NC(=O)O)C(=O)C(C#N)=P(c1ccccc1)(c1ccccc1)c1ccccc1
InChIInChI=1S/C31H35N2O3P/c1-31(2,3)22-14-13-21-27(33-30(35)36)29(34)28(23-32)37(24-15-7-4-8-16-24,25-17-9-5-10-18-25)26-19-11-6-12-20-26/h4-12,15-20,27,33H,13-14,21-22H2,1-3H3,(H,35,36)
InChIKeyKHHYDCYCCKRZIR-UHFFFAOYSA-N
MW514.61 g/mol
LogP5.49
Rot. Bonds10

About [1-cyano-8,8-dimethyl-2-oxo-1-(triphenyl-λ5-phosphanylidene)nonan-3-yl]carbamic acid

[1-cyano-8,8-dimethyl-2-oxo-1-(triphenyl-λ5-phosphanylidene)nonan-3-yl]carbamic acid (PubChem CID 87987989) has the molecular formula C31H35N2O3P and a molecular weight of 514.61 g/mol. Its IUPAC name is [1-cyano-8,8-dimethyl-2-oxo-1-(triphenyl-λ5-phosphanylidene)nonan-3-yl]carbamic acid.

Molecular Properties

Compound Name[1-cyano-8,8-dimethyl-2-oxo-1-(triphenyl-λ5-phosphanylidene)nonan-3-yl]carbamic acid
PubChem CID87987989
Molecular FormulaC31H35N2O3P
Molecular Weight514.61 g/mol
Exact Mass514.24
IUPAC Name[1-cyano-8,8-dimethyl-2-oxo-1-(triphenyl-λ5-phosphanylidene)nonan-3-yl]carbamic acid
SMILESCC(C)(C)CCCCC(NC(=O)O)C(=O)C(C#N)=P(c1ccccc1)(c1ccccc1)c1ccccc1
InChIInChI=1S/C31H35N2O3P/c1-31(2,3)22-14-13-21-27(33-30(35)36)29(34)28(23-32)37(24-15-7-4-8-16-24,25-17-9-5-10-18-25)26-19-11-6-12-20-26/h4-12,15-20,27,33H,13-14,21-22H2,1-3H3,(H,35,36)
InChIKeyKHHYDCYCCKRZIR-UHFFFAOYSA-N
XLogP5.49
TPSA90.19 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds10
Heavy Atoms37
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500514.61
LogP ≤ 55.49
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_one_A(321)', 'substructure': 'N/A'}, {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'phosphor', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of [1-cyano-8,8-dimethyl-2-oxo-1-(triphenyl-λ5-phosphanylidene)nonan-3-yl]carbamic acid?
The IUPAC name of [1-cyano-8,8-dimethyl-2-oxo-1-(triphenyl-λ5-phosphanylidene)nonan-3-yl]carbamic acid (CID 87987989) is [1-cyano-8,8-dimethyl-2-oxo-1-(triphenyl-λ5-phosphanylidene)nonan-3-yl]carbamic acid.
What is the SMILES notation for [1-cyano-8,8-dimethyl-2-oxo-1-(triphenyl-λ5-phosphanylidene)nonan-3-yl]carbamic acid?
The canonical SMILES for [1-cyano-8,8-dimethyl-2-oxo-1-(triphenyl-λ5-phosphanylidene)nonan-3-yl]carbamic acid is CC(C)(C)CCCCC(NC(=O)O)C(=O)C(C#N)=P(c1ccccc1)(c1ccccc1)c1ccccc1.
What is the InChIKey of [1-cyano-8,8-dimethyl-2-oxo-1-(triphenyl-λ5-phosphanylidene)nonan-3-yl]carbamic acid?
The InChIKey is KHHYDCYCCKRZIR-UHFFFAOYSA-N. The full InChI is InChI=1S/C31H35N2O3P/c1-31(2,3)22-14-13-21-27(33-30(35)36)29(34)28(23-32)37(24-15-7-4-8-16-24,25-17-9-5-10-18-25)26-19-11-6-12-20-26/h4-12,15-20,27,33H,13-14,21-22H2,1-3H3,(H,35,36).
What are the key properties of [1-cyano-8,8-dimethyl-2-oxo-1-(triphenyl-λ5-phosphanylidene)nonan-3-yl]carbamic acid?
[1-cyano-8,8-dimethyl-2-oxo-1-(triphenyl-λ5-phosphanylidene)nonan-3-yl]carbamic acid has a molecular weight of 514.61 g/mol, XLogP of 5.49, 10 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for [1-cyano-8,8-dimethyl-2-oxo-1-(triphenyl-λ5-phosphanylidene)nonan-3-yl]carbamic acid is sourced from PubChem (CID 87987989), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).