1,4-benzodiazepin-5-one;methanesulfonic acid

C10H10N2O4S — CID 172839879

IUPAC1,4-benzodiazepin-5-one;methanesulfonic acid
SMILESCS(=O)(=O)O.O=c1nccnc2ccccc12
InChIInChI=1S/C9H6N2O.CH4O3S/c12-9-7-3-1-2-4-8(7)10-5-6-11-9;1-5(2,3)4/h1-6H;1H3,(H,2,3,4)
InChIKeyWQOSKRBBYPURJL-UHFFFAOYSA-N
MW254.27 g/mol
LogP0.49
Rot. Bonds

About 1,4-benzodiazepin-5-one;methanesulfonic acid

1,4-benzodiazepin-5-one;methanesulfonic acid (PubChem CID 172839879) has the molecular formula C10H10N2O4S and a molecular weight of 254.27 g/mol. Its IUPAC name is 1,4-benzodiazepin-5-one;methanesulfonic acid.

Molecular Properties

Compound Name1,4-benzodiazepin-5-one;methanesulfonic acid
PubChem CID172839879
Molecular FormulaC10H10N2O4S
Molecular Weight254.27 g/mol
Exact Mass254.04
IUPAC Name1,4-benzodiazepin-5-one;methanesulfonic acid
SMILESCS(=O)(=O)O.O=c1nccnc2ccccc12
InChIInChI=1S/C9H6N2O.CH4O3S/c12-9-7-3-1-2-4-8(7)10-5-6-11-9;1-5(2,3)4/h1-6H;1H3,(H,2,3,4)
InChIKeyWQOSKRBBYPURJL-UHFFFAOYSA-N
XLogP0.49
TPSA97.22 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500254.27
LogP ≤ 50.49
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Sulfonic_acid_2', 'substructure': 'N/A'}

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Related Compounds

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CID 90989010
3-hydroxy-2-quinolin-4-ylinden-1-one
CID 3135549
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copper;quinoline;sulfuric acid
CID 174956434
N-(2-oxo-7-azatricyclo[9.4.0.03,8]pentadeca-1(11),3(8),4,6,9,12,14-heptaen-14-yl)methanesulfonamide
CID 53309974
N-(6-methylsulfonyl-3-pyridinyl)quinoline-4-carboxamide
CID 87025249
N-(quinolin-4-ylmethyl)ethanamine
CID 58978367
4-(benzenesulfonyl)quinoline
CID 170993168
iron;quinoxaline
CID 161047921
N-(6-hydroxyhexyl)quinoline-5-sulfonamide
CID 103918476

Frequently Asked Questions

What is the IUPAC name of 1,4-benzodiazepin-5-one;methanesulfonic acid?
The IUPAC name of 1,4-benzodiazepin-5-one;methanesulfonic acid (CID 172839879) is 1,4-benzodiazepin-5-one;methanesulfonic acid.
What is the SMILES notation for 1,4-benzodiazepin-5-one;methanesulfonic acid?
The canonical SMILES for 1,4-benzodiazepin-5-one;methanesulfonic acid is CS(=O)(=O)O.O=c1nccnc2ccccc12.
What is the InChIKey of 1,4-benzodiazepin-5-one;methanesulfonic acid?
The InChIKey is WQOSKRBBYPURJL-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H6N2O.CH4O3S/c12-9-7-3-1-2-4-8(7)10-5-6-11-9;1-5(2,3)4/h1-6H;1H3,(H,2,3,4).
What are the key properties of 1,4-benzodiazepin-5-one;methanesulfonic acid?
1,4-benzodiazepin-5-one;methanesulfonic acid has a molecular weight of 254.27 g/mol, XLogP of 0.49, 0 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1,4-benzodiazepin-5-one;methanesulfonic acid is sourced from PubChem (CID 172839879), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).