CID 174757863

C8H11N3O4S — CID 174757863

IUPAC—
SMILESCc1ccc([N+](=O)[O-])cc1C.NN=S(=O)=O
InChIInChI=1S/C8H9NO2.H2N2O2S/c1-6-3-4-8(9(10)11)5-7(6)2;1-2-5(3)4/h3-5H,1-2H3;1H2
InChIKeyQUBPKBXYNSFWLU-UHFFFAOYSA-N
MW245.26 g/mol
LogP1.13
Rot. Bonds1

About CID 174757863

CID 174757863 (PubChem CID 174757863) has the molecular formula C8H11N3O4S and a molecular weight of 245.26 g/mol.

Molecular Properties

Compound NameCID 174757863
PubChem CID174757863
Molecular FormulaC8H11N3O4S
Molecular Weight245.26 g/mol
Exact Mass245.05
IUPAC Name—
SMILESCc1ccc([N+](=O)[O-])cc1C.NN=S(=O)=O
InChIInChI=1S/C8H9NO2.H2N2O2S/c1-6-3-4-8(9(10)11)5-7(6)2;1-2-5(3)4/h3-5H,1-2H3;1H2
InChIKeyQUBPKBXYNSFWLU-UHFFFAOYSA-N
XLogP1.13
TPSA115.66 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds1
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500245.26
LogP ≤ 51.13
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'hydrazine', '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

1,2-dimethyl-4-nitrobenzene;ethane
CID 90784792
1-methyl-2-[2-(2-methyl-5-nitrophenyl)ethyl]-4-nitrobenzene
CID 22217045
2-methyl-5-nitroaniline sulfate
CID 20841862
3,4-dimethyl-N-(2-methyl-4-nitrophenyl)benzenesulfonamide
CID 22774279
1-methyl-2,4-dinitrobenzene;1,2-xylene
CID 88735463
(2-methyl-5-nitrophenyl)hydrazine
CID 3918674
2-(2-methyl-5-nitrophenyl)guanidine
CID 11528992
1-chloro-2-methyl-4-nitrobenzene;sulfane
CID 162192887
ethane;2-(2-methyl-5-nitrophenyl)guanidine
CID 166467852
(2-methyl-4-nitrophenyl)methanesulfonamide
CID 141473969
azanium 2-methyl-4-nitrobenzenesulfonate
CID 163648407
2-methyl-5-nitrobenzenesulfonyl chloride
CID 8457

Frequently Asked Questions

What is the IUPAC name of CID 174757863?
The IUPAC name of CID 174757863 (CID 174757863) is not available.
What is the SMILES notation for CID 174757863?
The canonical SMILES for CID 174757863 is Cc1ccc([N+](=O)[O-])cc1C.NN=S(=O)=O.
What is the InChIKey of CID 174757863?
The InChIKey is QUBPKBXYNSFWLU-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H9NO2.H2N2O2S/c1-6-3-4-8(9(10)11)5-7(6)2;1-2-5(3)4/h3-5H,1-2H3;1H2.
What are the key properties of CID 174757863?
CID 174757863 has a molecular weight of 245.26 g/mol, XLogP of 1.13, 1 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for CID 174757863 is sourced from PubChem (CID 174757863), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).