CID 131866422

C9H5NNaO4S — CID 131866422

IUPAC—
SMILESO=C(O)c1cc2cc([N+](=O)[O-])ccc2s1.[Na]
InChIInChI=1S/C9H5NO4S.Na/c11-9(12)8-4-5-3-6(10(13)14)1-2-7(5)15-8;/h1-4H,(H,11,12);
InChIKeyDUGAPTIANVOIGH-UHFFFAOYSA-N
MW246.20 g/mol
LogP2.13
Rot. Bonds2

About CID 131866422

CID 131866422 (PubChem CID 131866422) has the molecular formula C9H5NNaO4S and a molecular weight of 246.20 g/mol.

Molecular Properties

Compound NameCID 131866422
PubChem CID131866422
Molecular FormulaC9H5NNaO4S
Molecular Weight246.20 g/mol
Exact Mass245.98
IUPAC Name—
SMILESO=C(O)c1cc2cc([N+](=O)[O-])ccc2s1.[Na]
InChIInChI=1S/C9H5NO4S.Na/c11-9(12)8-4-5-3-6(10(13)14)1-2-7(5)15-8;/h1-4H,(H,11,12);
InChIKeyDUGAPTIANVOIGH-UHFFFAOYSA-N
XLogP2.13
TPSA80.44 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500246.20
LogP ≤ 52.13
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

Analyze CID 131866422 with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

5-nitro-1-benzothiophene-2-carbonyl chloride
CID 2794619
ethane;1-(5-nitro-1-benzothiophen-2-yl)ethenamine
CID 156804989
(4-nitrophenyl) 5-nitro-1-benzothiophene-2-carboxylate
CID 71902728
6-nitro-3-(6-nitro-2-oxothiochromene-3-carbonyl)thiochromen-2-one
CID 87235092
5-chlorosulfonyl-1-benzothiophene-2-carboxylic acid
CID 98769835
(4-aminopiperidin-1-yl)-(5-nitro-1-benzothiophen-2-yl)methanone;hydrochloride
CID 119374130
[(4aS,8aR)-3,4,4a,5,6,7,8,8a-octahydro-2H-quinolin-1-yl]-(5-nitro-1-benzothiophen-2-yl)methanone
CID 9489435
1,4-diazepan-1-yl-(5-nitro-1-benzothiophen-2-yl)methanone
CID 119415603
N-butyl-5-nitro-1-benzothiophene-2-carboxamide
CID 36710852
5-methyl-1-(5-nitro-1-benzothiophene-2-carbonyl)piperidine-3-carboxylic acid
CID 122119411
ethyl 4-(5-nitro-1-benzothiophene-2-carbonyl)piperazine-1-carboxylate
CID 2336992
thieno[2,3-f][1]benzothiole-2,6-dicarboxylic acid
CID 139034065

Frequently Asked Questions

What is the IUPAC name of CID 131866422?
The IUPAC name of CID 131866422 (CID 131866422) is not available.
What is the SMILES notation for CID 131866422?
The canonical SMILES for CID 131866422 is O=C(O)c1cc2cc([N+](=O)[O-])ccc2s1.[Na].
What is the InChIKey of CID 131866422?
The InChIKey is DUGAPTIANVOIGH-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H5NO4S.Na/c11-9(12)8-4-5-3-6(10(13)14)1-2-7(5)15-8;/h1-4H,(H,11,12);.
What are the key properties of CID 131866422?
CID 131866422 has a molecular weight of 246.20 g/mol, XLogP of 2.13, 2 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for CID 131866422 is sourced from PubChem (CID 131866422), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).