(1-carbamoylisoquinolin-7-yl)phosphonic acid

C10H9N2O4P — CID 67942109

IUPAC(1-carbamoylisoquinolin-7-yl)phosphonic acid
SMILESNC(=O)c1nccc2ccc(P(=O)(O)O)cc12
InChIInChI=1S/C10H9N2O4P/c11-10(13)9-8-5-7(17(14,15)16)2-1-6(8)3-4-12-9/h1-5H,(H2,11,13)(H2,14,15,16)
InChIKeyBUJVRZCDZFZUNI-UHFFFAOYSA-N
MW252.17 g/mol
LogP0.14
Rot. Bonds2

About (1-carbamoylisoquinolin-7-yl)phosphonic acid

(1-carbamoylisoquinolin-7-yl)phosphonic acid (PubChem CID 67942109) has the molecular formula C10H9N2O4P and a molecular weight of 252.17 g/mol. Its IUPAC name is (1-carbamoylisoquinolin-7-yl)phosphonic acid.

Molecular Properties

Compound Name(1-carbamoylisoquinolin-7-yl)phosphonic acid
PubChem CID67942109
Molecular FormulaC10H9N2O4P
Molecular Weight252.17 g/mol
Exact Mass252.03
IUPAC Name(1-carbamoylisoquinolin-7-yl)phosphonic acid
SMILESNC(=O)c1nccc2ccc(P(=O)(O)O)cc12
InChIInChI=1S/C10H9N2O4P/c11-10(13)9-8-5-7(17(14,15)16)2-1-6(8)3-4-12-9/h1-5H,(H2,11,13)(H2,14,15,16)
InChIKeyBUJVRZCDZFZUNI-UHFFFAOYSA-N
XLogP0.14
TPSA113.51 Ų
H-Bond Donors3
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500252.17
LogP ≤ 50.14
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of (1-carbamoylisoquinolin-7-yl)phosphonic acid?
The IUPAC name of (1-carbamoylisoquinolin-7-yl)phosphonic acid (CID 67942109) is (1-carbamoylisoquinolin-7-yl)phosphonic acid.
What is the SMILES notation for (1-carbamoylisoquinolin-7-yl)phosphonic acid?
The canonical SMILES for (1-carbamoylisoquinolin-7-yl)phosphonic acid is NC(=O)c1nccc2ccc(P(=O)(O)O)cc12.
What is the InChIKey of (1-carbamoylisoquinolin-7-yl)phosphonic acid?
The InChIKey is BUJVRZCDZFZUNI-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H9N2O4P/c11-10(13)9-8-5-7(17(14,15)16)2-1-6(8)3-4-12-9/h1-5H,(H2,11,13)(H2,14,15,16).
What are the key properties of (1-carbamoylisoquinolin-7-yl)phosphonic acid?
(1-carbamoylisoquinolin-7-yl)phosphonic acid has a molecular weight of 252.17 g/mol, XLogP of 0.14, 2 rotatable bonds, 3 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (1-carbamoylisoquinolin-7-yl)phosphonic acid is sourced from PubChem (CID 67942109), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).