1H-1,4-benzodiazepine;phosphoric acid

C9H11N2O4P — CID 174831998

IUPAC1H-1,4-benzodiazepine;phosphoric acid
SMILESC1=CNc2ccccc2C=N1.O=P(O)(O)O
InChIInChI=1S/C9H8N2.H3O4P/c1-2-4-9-8(3-1)7-10-5-6-11-9;1-5(2,3)4/h1-7,11H;(H3,1,2,3,4)
InChIKeyADHMNLGNMRVSAE-UHFFFAOYSA-N
MW242.17 g/mol
LogP1.07
Rot. Bonds

About 1H-1,4-benzodiazepine;phosphoric acid

1H-1,4-benzodiazepine;phosphoric acid (PubChem CID 174831998) has the molecular formula C9H11N2O4P and a molecular weight of 242.17 g/mol. Its IUPAC name is 1H-1,4-benzodiazepine;phosphoric acid.

Molecular Properties

Compound Name1H-1,4-benzodiazepine;phosphoric acid
PubChem CID174831998
Molecular FormulaC9H11N2O4P
Molecular Weight242.17 g/mol
Exact Mass242.05
IUPAC Name1H-1,4-benzodiazepine;phosphoric acid
SMILESC1=CNc2ccccc2C=N1.O=P(O)(O)O
InChIInChI=1S/C9H8N2.H3O4P/c1-2-4-9-8(3-1)7-10-5-6-11-9;1-5(2,3)4/h1-7,11H;(H3,1,2,3,4)
InChIKeyADHMNLGNMRVSAE-UHFFFAOYSA-N
XLogP1.07
TPSA102.15 Ų
H-Bond Donors4
H-Bond Acceptors3
Rotatable Bonds
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500242.17
LogP ≤ 51.07
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

1H-1,4-benzodiazepine;trihydrochloride
CID 172746749
1H-1,4-benzodiazepine;hydrochloride
CID 23317235
1H-1,4-benzodiazepin-7-ol
CID 174660339
1H-1,4-benzodiazepine;1,3-dimethyl-3-phenylpyrrolidine-2,5-dione
CID 175327614
1H-1,4-benzodiazepin-7-ylcarbamic acid
CID 69495406
1H-1,4-benzodiazepin-2-yl phosphono hydrogen phosphate
CID 174420388
1H-pyrazin-2-ylidenemethanone
CID 87556736
1H-1-benzazepine;2,2,2-trifluoroacetic acid
CID 18697798
4-bromo-1H-1-benzazepine
CID 19388528
(Z)-2-(1H-1,4-benzodiazepin-2-yl)but-2-enedioic acid;hydrate
CID 174420386
carbonic acid;phenol;phosphoric acid
CID 70560640
(3Z)-2,5-benzodiazocine-6-carboxylic acid
CID 69408934

Frequently Asked Questions

What is the IUPAC name of 1H-1,4-benzodiazepine;phosphoric acid?
The IUPAC name of 1H-1,4-benzodiazepine;phosphoric acid (CID 174831998) is 1H-1,4-benzodiazepine;phosphoric acid.
What is the SMILES notation for 1H-1,4-benzodiazepine;phosphoric acid?
The canonical SMILES for 1H-1,4-benzodiazepine;phosphoric acid is C1=CNc2ccccc2C=N1.O=P(O)(O)O.
What is the InChIKey of 1H-1,4-benzodiazepine;phosphoric acid?
The InChIKey is ADHMNLGNMRVSAE-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H8N2.H3O4P/c1-2-4-9-8(3-1)7-10-5-6-11-9;1-5(2,3)4/h1-7,11H;(H3,1,2,3,4).
What are the key properties of 1H-1,4-benzodiazepine;phosphoric acid?
1H-1,4-benzodiazepine;phosphoric acid has a molecular weight of 242.17 g/mol, XLogP of 1.07, 0 rotatable bonds, 4 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1H-1,4-benzodiazepine;phosphoric acid is sourced from PubChem (CID 174831998), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).