benzenecarboximidoylphosphonous acid

C7H8NO2P — CID 57013015

IUPACbenzenecarboximidoylphosphonous acid
SMILES[H]/N=C(/c1ccccc1)P(O)O
InChIInChI=1S/C7H8NO2P/c8-7(11(9)10)6-4-2-1-3-5-6/h1-5,8-10H/b8-7-
InChIKeyHYRMSZQUBBPTOQ-FPLPWBNLSA-N
MW169.12 g/mol
LogP1.31
Rot. Bonds2

About benzenecarboximidoylphosphonous acid

benzenecarboximidoylphosphonous acid (PubChem CID 57013015) has the molecular formula C7H8NO2P and a molecular weight of 169.12 g/mol. Its IUPAC name is benzenecarboximidoylphosphonous acid.

Molecular Properties

Compound Namebenzenecarboximidoylphosphonous acid
PubChem CID57013015
Molecular FormulaC7H8NO2P
Molecular Weight169.12 g/mol
Exact Mass169.03
IUPAC Namebenzenecarboximidoylphosphonous acid
SMILES[H]/N=C(/c1ccccc1)P(O)O
InChIInChI=1S/C7H8NO2P/c8-7(11(9)10)6-4-2-1-3-5-6/h1-5,8-10H/b8-7-
InChIKeyHYRMSZQUBBPTOQ-FPLPWBNLSA-N
XLogP1.31
TPSA64.31 Ų
H-Bond Donors3
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms11
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500169.12
LogP ≤ 51.31
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'phosphor', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of benzenecarboximidoylphosphonous acid?
The IUPAC name of benzenecarboximidoylphosphonous acid (CID 57013015) is benzenecarboximidoylphosphonous acid.
What is the SMILES notation for benzenecarboximidoylphosphonous acid?
The canonical SMILES for benzenecarboximidoylphosphonous acid is [H]/N=C(/c1ccccc1)P(O)O.
What is the InChIKey of benzenecarboximidoylphosphonous acid?
The InChIKey is HYRMSZQUBBPTOQ-FPLPWBNLSA-N. The full InChI is InChI=1S/C7H8NO2P/c8-7(11(9)10)6-4-2-1-3-5-6/h1-5,8-10H/b8-7-.
What are the key properties of benzenecarboximidoylphosphonous acid?
benzenecarboximidoylphosphonous acid has a molecular weight of 169.12 g/mol, XLogP of 1.31, 2 rotatable bonds, 3 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for benzenecarboximidoylphosphonous acid is sourced from PubChem (CID 57013015), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).