1H-1,4-benzodiazepin-2-yl phosphono hydrogen phosphate

C9H10N2O7P2 — CID 174420388

IUPAC1H-1,4-benzodiazepin-2-yl phosphono hydrogen phosphate
SMILESO=P(O)(O)OP(=O)(O)OC1=CN=Cc2ccccc2N1
InChIInChI=1S/C9H10N2O7P2/c12-19(13,14)18-20(15,16)17-9-6-10-5-7-3-1-2-4-8(7)11-9/h1-6,11H,(H,15,16)(H2,12,13,14)
InChIKeyDYJUUQKUKLTMMW-UHFFFAOYSA-N
MW320.13 g/mol
LogP1.56
Rot. Bonds4

About 1H-1,4-benzodiazepin-2-yl phosphono hydrogen phosphate

1H-1,4-benzodiazepin-2-yl phosphono hydrogen phosphate (PubChem CID 174420388) has the molecular formula C9H10N2O7P2 and a molecular weight of 320.13 g/mol. Its IUPAC name is 1H-1,4-benzodiazepin-2-yl phosphono hydrogen phosphate.

Molecular Properties

Compound Name1H-1,4-benzodiazepin-2-yl phosphono hydrogen phosphate
PubChem CID174420388
Molecular FormulaC9H10N2O7P2
Molecular Weight320.13 g/mol
Exact Mass320.00
IUPAC Name1H-1,4-benzodiazepin-2-yl phosphono hydrogen phosphate
SMILESO=P(O)(O)OP(=O)(O)OC1=CN=Cc2ccccc2N1
InChIInChI=1S/C9H10N2O7P2/c12-19(13,14)18-20(15,16)17-9-6-10-5-7-3-1-2-4-8(7)11-9/h1-6,11H,(H,15,16)(H2,12,13,14)
InChIKeyDYJUUQKUKLTMMW-UHFFFAOYSA-N
XLogP1.56
TPSA137.68 Ų
H-Bond Donors4
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500320.13
LogP ≤ 51.56
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 1H-1,4-benzodiazepin-2-yl phosphono hydrogen phosphate?
The IUPAC name of 1H-1,4-benzodiazepin-2-yl phosphono hydrogen phosphate (CID 174420388) is 1H-1,4-benzodiazepin-2-yl phosphono hydrogen phosphate.
What is the SMILES notation for 1H-1,4-benzodiazepin-2-yl phosphono hydrogen phosphate?
The canonical SMILES for 1H-1,4-benzodiazepin-2-yl phosphono hydrogen phosphate is O=P(O)(O)OP(=O)(O)OC1=CN=Cc2ccccc2N1.
What is the InChIKey of 1H-1,4-benzodiazepin-2-yl phosphono hydrogen phosphate?
The InChIKey is DYJUUQKUKLTMMW-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H10N2O7P2/c12-19(13,14)18-20(15,16)17-9-6-10-5-7-3-1-2-4-8(7)11-9/h1-6,11H,(H,15,16)(H2,12,13,14).
What are the key properties of 1H-1,4-benzodiazepin-2-yl phosphono hydrogen phosphate?
1H-1,4-benzodiazepin-2-yl phosphono hydrogen phosphate has a molecular weight of 320.13 g/mol, XLogP of 1.56, 4 rotatable bonds, 4 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 1H-1,4-benzodiazepin-2-yl phosphono hydrogen phosphate is sourced from PubChem (CID 174420388), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).