azane;phosphono benzoate

C7H10NO5P — CID 174881549

IUPACazane;phosphono benzoate
SMILESN.O=C(OP(=O)(O)O)c1ccccc1
InChIInChI=1S/C7H7O5P.H3N/c8-7(12-13(9,10)11)6-4-2-1-3-5-6;/h1-5H,(H2,9,10,11);1H3
InChIKeyKNBFOODPLFAQFK-UHFFFAOYSA-N
MW219.13 g/mol
LogP1.10
Rot. Bonds2

About azane;phosphono benzoate

azane;phosphono benzoate (PubChem CID 174881549) has the molecular formula C7H10NO5P and a molecular weight of 219.13 g/mol. Its IUPAC name is azane;phosphono benzoate.

Molecular Properties

Compound Nameazane;phosphono benzoate
PubChem CID174881549
Molecular FormulaC7H10NO5P
Molecular Weight219.13 g/mol
Exact Mass219.03
IUPAC Nameazane;phosphono benzoate
SMILESN.O=C(OP(=O)(O)O)c1ccccc1
InChIInChI=1S/C7H7O5P.H3N/c8-7(12-13(9,10)11)6-4-2-1-3-5-6;/h1-5H,(H2,9,10,11);1H3
InChIKeyKNBFOODPLFAQFK-UHFFFAOYSA-N
XLogP1.10
TPSA118.83 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500219.13
LogP ≤ 51.10
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'phosphor', 'substructure': 'N/A'}

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Related Compounds

O-phosphono benzenecarbothioate
CID 175179280
benzoyloxy(2-hydroxyethyl)phosphinic acid
CID 175518469
1,2,2-triphenylethenyl dihydrogen phosphate
CID 140981505
phosphono 4-hydrazinylbenzoate
CID 138619693
benzoyl phenyl phosphate
CID 21138904
disodium;benzoyloxy-[[benzoyloxy(oxido)phosphoryl]-dichloromethyl]phosphinate
CID 10458523
phosphono 2-methylbenzoate
CID 66728080
argon;benzoyl benzenecarboperoxoate
CID 161437596
CID 19766641
CID 19766641
benzoyl benzenecarboperoxoate;hydron
CID 20524010
1,2-diphenylethenyl dihydrogen phosphate
CID 57178972
1-O-benzyl 2-O-phosphono benzene-1,2-dicarboxylate
CID 57186966

Frequently Asked Questions

What is the IUPAC name of azane;phosphono benzoate?
The IUPAC name of azane;phosphono benzoate (CID 174881549) is azane;phosphono benzoate.
What is the SMILES notation for azane;phosphono benzoate?
The canonical SMILES for azane;phosphono benzoate is N.O=C(OP(=O)(O)O)c1ccccc1.
What is the InChIKey of azane;phosphono benzoate?
The InChIKey is KNBFOODPLFAQFK-UHFFFAOYSA-N. The full InChI is InChI=1S/C7H7O5P.H3N/c8-7(12-13(9,10)11)6-4-2-1-3-5-6;/h1-5H,(H2,9,10,11);1H3.
What are the key properties of azane;phosphono benzoate?
azane;phosphono benzoate has a molecular weight of 219.13 g/mol, XLogP of 1.10, 2 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for azane;phosphono benzoate is sourced from PubChem (CID 174881549), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).