4-isothiocyanato-1-methoxy-2-nitrobenzene

C8H6N2O3S — CID 50998162

IUPAC4-isothiocyanato-1-methoxy-2-nitrobenzene
SMILESCOc1ccc(N=C=S)cc1[N+](=O)[O-]
InChIInChI=1S/C8H6N2O3S/c1-13-8-3-2-6(9-5-14)4-7(8)10(11)12/h2-4H,1H3
InChIKeyZOLOGBILGRDVSU-UHFFFAOYSA-N
MW210.21 g/mol
LogP2.34
Rot. Bonds3

About 4-isothiocyanato-1-methoxy-2-nitrobenzene

4-isothiocyanato-1-methoxy-2-nitrobenzene (PubChem CID 50998162) has the molecular formula C8H6N2O3S and a molecular weight of 210.21 g/mol. Its IUPAC name is 4-isothiocyanato-1-methoxy-2-nitrobenzene.

Molecular Properties

Compound Name4-isothiocyanato-1-methoxy-2-nitrobenzene
PubChem CID50998162
Molecular FormulaC8H6N2O3S
Molecular Weight210.21 g/mol
Exact Mass210.01
IUPAC Name4-isothiocyanato-1-methoxy-2-nitrobenzene
SMILESCOc1ccc(N=C=S)cc1[N+](=O)[O-]
InChIInChI=1S/C8H6N2O3S/c1-13-8-3-2-6(9-5-14)4-7(8)10(11)12/h2-4H,1H3
InChIKeyZOLOGBILGRDVSU-UHFFFAOYSA-N
XLogP2.34
TPSA64.73 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500210.21
LogP ≤ 52.34
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}, {'alert_name': 'Thiocarbonyl_group', 'substructure': 'N/A'}

Analyze 4-isothiocyanato-1-methoxy-2-nitrobenzene 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

4-isothiocyanato-1-nitro-2-(trifluoromethoxy)benzene
CID 19852464
4-isocyanato-2-nitro-1-(trifluoromethoxy)benzene
CID 169355921
1-(4-methoxy-3-nitrophenyl)-N-[4-[4-[(4-methoxy-3-nitrophenyl)methylideneamino]phenoxy]phenyl]methanimine
CID 3951900
1,2-bis(4-methoxy-3-nitrophenyl)ethane-1,2-dione
CID 3126152
[2-carboxy-3-(4-methoxy-3-nitrophenyl)iminoprop-1-enylidene]azanide
CID 135819620
4-methoxy-N-methyl-3-nitroaniline
CID 4183507
4-methoxy-3-nitrobenzaldehyde
CID 700608
2-(4-methoxy-3-nitrophenoxy)-5-methylbenzonitrile
CID 107928276
4-isocyano-1-methoxy-2-nitrobenzene
CID 55275345
3-(4-methoxy-3-nitrophenyl)prop-2-yn-1-ol
CID 169485534
4-[2-(2-chloroethoxy)ethoxy]-1-methoxy-2-nitrobenzene
CID 103201593
2-(4-methoxy-3-nitrophenyl)acetic acid;2-(4-methoxyphenyl)acetic acid
CID 69463616

Frequently Asked Questions

What is the IUPAC name of 4-isothiocyanato-1-methoxy-2-nitrobenzene?
The IUPAC name of 4-isothiocyanato-1-methoxy-2-nitrobenzene (CID 50998162) is 4-isothiocyanato-1-methoxy-2-nitrobenzene.
What is the SMILES notation for 4-isothiocyanato-1-methoxy-2-nitrobenzene?
The canonical SMILES for 4-isothiocyanato-1-methoxy-2-nitrobenzene is COc1ccc(N=C=S)cc1[N+](=O)[O-].
What is the InChIKey of 4-isothiocyanato-1-methoxy-2-nitrobenzene?
The InChIKey is ZOLOGBILGRDVSU-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H6N2O3S/c1-13-8-3-2-6(9-5-14)4-7(8)10(11)12/h2-4H,1H3.
What are the key properties of 4-isothiocyanato-1-methoxy-2-nitrobenzene?
4-isothiocyanato-1-methoxy-2-nitrobenzene has a molecular weight of 210.21 g/mol, XLogP of 2.34, 3 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-isothiocyanato-1-methoxy-2-nitrobenzene is sourced from PubChem (CID 50998162), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).