CID 145294913

C11H11BN2O4S2 — CID 145294913

IUPAC—
SMILES[B]C(=O)OCC1(SSc2ccc([N+](=O)[O-])cn2)CCC1
InChIInChI=1S/C11H11BN2O4S2/c12-10(15)18-7-11(4-1-5-11)20-19-9-3-2-8(6-13-9)14(16)17/h2-3,6H,1,4-5,7H2
InChIKeyCJOQXEUCKIBVTO-UHFFFAOYSA-N
MW310.16 g/mol
LogP2.96
Rot. Bonds6

About CID 145294913

CID 145294913 (PubChem CID 145294913) has the molecular formula C11H11BN2O4S2 and a molecular weight of 310.16 g/mol.

Molecular Properties

Compound NameCID 145294913
PubChem CID145294913
Molecular FormulaC11H11BN2O4S2
Molecular Weight310.16 g/mol
Exact Mass310.03
IUPAC Name—
SMILES[B]C(=O)OCC1(SSc2ccc([N+](=O)[O-])cn2)CCC1
InChIInChI=1S/C11H11BN2O4S2/c12-10(15)18-7-11(4-1-5-11)20-19-9-3-2-8(6-13-9)14(16)17/h2-3,6H,1,4-5,7H2
InChIKeyCJOQXEUCKIBVTO-UHFFFAOYSA-N
XLogP2.96
TPSA82.33 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500310.16
LogP ≤ 52.96
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'disulphide', 'substructure': 'N/A'}, {'alert_name': 'heavy_metal', 'substructure': 'N/A'}, {'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Related Compounds

[1-[(5-nitro-2-pyridinyl)disulfanyl]cyclopropyl]methyl acetate
CID 145294986
[4-[[1-[(5-nitro-2-pyridinyl)disulfanyl]cyclohexyl]methoxycarbonylamino]phenyl]methyl deuterioformate
CID 129062064
ethanethiol;[1-(ethyldisulfanyl)cyclobutyl]methanol;methane;[1-[(5-nitro-2-pyridinyl)disulfanyl]cyclobutyl]methanol
CID 160682505
2-(ethyldisulfanyl)-5-nitropyridine
CID 58752642
2-[(5-nitro-2-pyridinyl)sulfanyl]ethyl acetate
CID 143226129
methyl 2-[1-[(5-nitro-2-pyridinyl)sulfanylmethyl]cyclopropyl]acetate
CID 107777027
chloro 3-[(5-nitro-2-pyridinyl)disulfanyl]propanoate
CID 135304033
[1-[(5-nitro-2-pyridinyl)disulfanyl]cyclobutyl]methyl (6S,6aS)-3-[5-[[(6aS)-2-methoxy-8-methylidene-11-oxo-7,9-dihydro-6aH-pyrrolo[2,1-c][1,4]benzodiazepin-3-yl]oxy]pentoxy]-6-hydroxy-2-methoxy-8-methylidene-11-oxo-6,6a,7,9-tetrahydropyrrolo[2,1-c][1,4]benzodiazepine-5-carboxylate
CID 129062087
N-[2-[(2S)-2-(hydroxymethyl)-4-methylidenepyrrolidine-1-carbonyl]-5-[5-[4-[(2S)-2-(hydroxymethyl)-4-methylidenepyrrolidine-1-carbonyl]-2-methoxy-5-[[1-[(5-nitro-2-pyridinyl)disulfanyl]cyclobutyl]methoxycarbonylamino]phenoxy]pentoxy]-4-methoxyphenyl]-methylboronamidic acid
CID 154612651
2-[(5-nitro-2-pyridinyl)sulfanyl]ethanol
CID 43385380
2-[(5-nitro-2-pyridinyl)disulfanyl]propan-1-amine
CID 118938615
4-[(5-nitro-2-pyridinyl)disulfanyl]pentanamide
CID 88563057

Frequently Asked Questions

What is the IUPAC name of CID 145294913?
The IUPAC name of CID 145294913 (CID 145294913) is not available.
What is the SMILES notation for CID 145294913?
The canonical SMILES for CID 145294913 is [B]C(=O)OCC1(SSc2ccc([N+](=O)[O-])cn2)CCC1.
What is the InChIKey of CID 145294913?
The InChIKey is CJOQXEUCKIBVTO-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H11BN2O4S2/c12-10(15)18-7-11(4-1-5-11)20-19-9-3-2-8(6-13-9)14(16)17/h2-3,6H,1,4-5,7H2.
What are the key properties of CID 145294913?
CID 145294913 has a molecular weight of 310.16 g/mol, XLogP of 2.96, 6 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for CID 145294913 is sourced from PubChem (CID 145294913), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).