4-(4,5-dihydro-1H-imidazol-2-ylsulfanylmethyl)-2-nitrophenolate

C10H10N3O3S- — CID 7244817

IUPAC4-(4,5-dihydro-1H-imidazol-2-ylsulfanylmethyl)-2-nitrophenolate
SMILESO=[N+]([O-])c1cc(CSC2=NCCN2)ccc1[O-]
InChIInChI=1S/C10H11N3O3S/c14-9-2-1-7(5-8(9)13(15)16)6-17-10-11-3-4-12-10/h1-2,5,14H,3-4,6H2,(H,11,12)/p-1
InChIKeyAGFWYGFUNPIXDH-UHFFFAOYSA-M
MW252.27 g/mol
LogP0.86
Rot. Bonds3

About 4-(4,5-dihydro-1H-imidazol-2-ylsulfanylmethyl)-2-nitrophenolate

4-(4,5-dihydro-1H-imidazol-2-ylsulfanylmethyl)-2-nitrophenolate (PubChem CID 7244817) has the molecular formula C10H10N3O3S- and a molecular weight of 252.27 g/mol. Its IUPAC name is 4-(4,5-dihydro-1H-imidazol-2-ylsulfanylmethyl)-2-nitrophenolate.

Molecular Properties

Compound Name4-(4,5-dihydro-1H-imidazol-2-ylsulfanylmethyl)-2-nitrophenolate
PubChem CID7244817
Molecular FormulaC10H10N3O3S-
Molecular Weight252.27 g/mol
Exact Mass252.04
IUPAC Name4-(4,5-dihydro-1H-imidazol-2-ylsulfanylmethyl)-2-nitrophenolate
SMILESO=[N+]([O-])c1cc(CSC2=NCCN2)ccc1[O-]
InChIInChI=1S/C10H11N3O3S/c14-9-2-1-7(5-8(9)13(15)16)6-17-10-11-3-4-12-10/h1-2,5,14H,3-4,6H2,(H,11,12)/p-1
InChIKeyAGFWYGFUNPIXDH-UHFFFAOYSA-M
XLogP0.86
TPSA90.59 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds3
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500252.27
LogP ≤ 50.86
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

Analyze 4-(4,5-dihydro-1H-imidazol-2-ylsulfanylmethyl)-2-nitrophenolate 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

2-[(3-bromo-4-methoxyphenyl)methylsulfanyl]-4,5-dihydro-1H-imidazole
CID 843833
4-(2-azaniumylethyl)-2-nitrophenolate
CID 70680331
2-(3-nitro-4-oxidophenyl)acetate
CID 7058138
2-[(4-bromo-3-nitrophenyl)methylsulfanyl]pyrimidine
CID 113335384
2-(4,5-dihydro-1H-imidazol-2-ylsulfanyl)acetate
CID 4740743
2-[[4-(ethylamino)-3-nitrophenyl]methylsulfanyl]-1H-pyrimidin-6-one
CID 62190004
5-[(4-bromo-3-nitrophenyl)methylsulfanyl]-1H-1,2,4-triazole
CID 115558232
2-[(4-bromo-3-nitrophenyl)methylsulfanyl]pyrazine
CID 113335400
2-[(4-chloro-3-nitrophenyl)methylsulfanyl]pyrimidine-4,6-diamine
CID 61297511
2-[(2-nitrophenyl)methyl]-4,5-dihydro-1H-imidazole
CID 10330581
3-nitro-4-oxidobenzenesulfonate
CID 3325460
4-(2-azaniumyl-3-methoxy-3-oxopropyl)-2-nitrophenolate
CID 4067595

Frequently Asked Questions

What is the IUPAC name of 4-(4,5-dihydro-1H-imidazol-2-ylsulfanylmethyl)-2-nitrophenolate?
The IUPAC name of 4-(4,5-dihydro-1H-imidazol-2-ylsulfanylmethyl)-2-nitrophenolate (CID 7244817) is 4-(4,5-dihydro-1H-imidazol-2-ylsulfanylmethyl)-2-nitrophenolate.
What is the SMILES notation for 4-(4,5-dihydro-1H-imidazol-2-ylsulfanylmethyl)-2-nitrophenolate?
The canonical SMILES for 4-(4,5-dihydro-1H-imidazol-2-ylsulfanylmethyl)-2-nitrophenolate is O=[N+]([O-])c1cc(CSC2=NCCN2)ccc1[O-].
What is the InChIKey of 4-(4,5-dihydro-1H-imidazol-2-ylsulfanylmethyl)-2-nitrophenolate?
The InChIKey is AGFWYGFUNPIXDH-UHFFFAOYSA-M. The full InChI is InChI=1S/C10H11N3O3S/c14-9-2-1-7(5-8(9)13(15)16)6-17-10-11-3-4-12-10/h1-2,5,14H,3-4,6H2,(H,11,12)/p-1.
What are the key properties of 4-(4,5-dihydro-1H-imidazol-2-ylsulfanylmethyl)-2-nitrophenolate?
4-(4,5-dihydro-1H-imidazol-2-ylsulfanylmethyl)-2-nitrophenolate has a molecular weight of 252.27 g/mol, XLogP of 0.86, 3 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(4,5-dihydro-1H-imidazol-2-ylsulfanylmethyl)-2-nitrophenolate is sourced from PubChem (CID 7244817), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).