CID 69274468

C7H6NO4P — CID 69274468

IUPAC—
SMILESO=[N+]([O-])c1ccc(CP(=O)=O)cc1
InChIInChI=1S/C7H6NO4P/c9-8(10)7-3-1-6(2-4-7)5-13(11)12/h1-4H,5H2
InChIKeyMNJQJNVAWBQAEO-UHFFFAOYSA-N
MW199.10 g/mol
LogP2.27
Rot. Bonds3

About CID 69274468

CID 69274468 (PubChem CID 69274468) has the molecular formula C7H6NO4P and a molecular weight of 199.10 g/mol.

Molecular Properties

Compound NameCID 69274468
PubChem CID69274468
Molecular FormulaC7H6NO4P
Molecular Weight199.10 g/mol
Exact Mass199.00
IUPAC Name—
SMILESO=[N+]([O-])c1ccc(CP(=O)=O)cc1
InChIInChI=1S/C7H6NO4P/c9-8(10)7-3-1-6(2-4-7)5-13(11)12/h1-4H,5H2
InChIKeyMNJQJNVAWBQAEO-UHFFFAOYSA-N
XLogP2.27
TPSA77.28 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500199.10
LogP ≤ 52.27
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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

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bis[(4-nitrophenyl)methyl]-oxophosphanium
CID 22169102
dideuterio-(4-nitrophenyl)methanol
CID 10241023
potassium 2-(4-nitrophenyl)acetate
CID 15261201
(4-nitrophenyl)methoxyboronic acid
CID 11116985
hydron;2-(4-nitrophenyl)ethanol
CID 131851380
[4-[(4-nitrophenyl)methyl]phenyl]methanol
CID 118428999
1-(hydroxysulfanylmethyl)-4-nitrobenzene
CID 163691163
2-(4-nitrophenyl)ethylazanium nitrate
CID 140513510
dimethyl-[(4-nitrophenyl)methyl]stibane
CID 87343420

Frequently Asked Questions

What is the IUPAC name of CID 69274468?
The IUPAC name of CID 69274468 (CID 69274468) is not available.
What is the SMILES notation for CID 69274468?
The canonical SMILES for CID 69274468 is O=[N+]([O-])c1ccc(CP(=O)=O)cc1.
What is the InChIKey of CID 69274468?
The InChIKey is MNJQJNVAWBQAEO-UHFFFAOYSA-N. The full InChI is InChI=1S/C7H6NO4P/c9-8(10)7-3-1-6(2-4-7)5-13(11)12/h1-4H,5H2.
What are the key properties of CID 69274468?
CID 69274468 has a molecular weight of 199.10 g/mol, XLogP of 2.27, 3 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for CID 69274468 is sourced from PubChem (CID 69274468), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).