1-isocyano-4-methoxy-2-nitrobenzene

C8H6N2O3 — CID 11788603

IUPAC1-isocyano-4-methoxy-2-nitrobenzene
SMILES[C-]#[N+]c1ccc(OC)cc1[N+](=O)[O-]
InChIInChI=1S/C8H6N2O3/c1-9-7-4-3-6(13-2)5-8(7)10(11)12/h3-5H,2H3
InChIKeyUSPQZZHWDJDWNB-UHFFFAOYSA-N
MW178.15 g/mol
LogP2.15
Rot. Bonds2

About 1-isocyano-4-methoxy-2-nitrobenzene

1-isocyano-4-methoxy-2-nitrobenzene (PubChem CID 11788603) has the molecular formula C8H6N2O3 and a molecular weight of 178.15 g/mol. Its IUPAC name is 1-isocyano-4-methoxy-2-nitrobenzene.

Molecular Properties

Compound Name1-isocyano-4-methoxy-2-nitrobenzene
PubChem CID11788603
Molecular FormulaC8H6N2O3
Molecular Weight178.15 g/mol
Exact Mass178.04
IUPAC Name1-isocyano-4-methoxy-2-nitrobenzene
SMILES[C-]#[N+]c1ccc(OC)cc1[N+](=O)[O-]
InChIInChI=1S/C8H6N2O3/c1-9-7-4-3-6(13-2)5-8(7)10(11)12/h3-5H,2H3
InChIKeyUSPQZZHWDJDWNB-UHFFFAOYSA-N
XLogP2.15
TPSA56.73 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500178.15
LogP ≤ 52.15
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

Analyze 1-isocyano-4-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

sodium 4-methoxy-2-nitrobenzenethiol
CID 23676641
4-methoxy-2-(5-methoxy-2-nitrophenyl)-1-nitrobenzene
CID 12582438
ethane;4-methoxy-2-methyl-1-nitrobenzene
CID 142240098
4-methoxy-1-(methoxymethyl)-2-nitrobenzene
CID 10584070
ethane;5-methoxy-2-nitrophenol
CID 143133372
sodium 4-methoxy-2-nitrobenzenesulfonate
CID 112704965
4-methoxy-2-nitro-1-phenylbenzene
CID 11401937
5-methoxy-N,N-dimethyl-2-nitroaniline
CID 19827456
ethane;2-ethyl-4-methoxy-1-nitrobenzene
CID 176687552
4-methoxy-2-nitro-1-(sulfonylamino)benzene
CID 174785505
1-(4-bromo-2-nitrophenoxy)-4-methoxy-2-nitrobenzene
CID 55502713
4-(4-methoxy-2-nitrophenoxy)aniline
CID 54908814

Frequently Asked Questions

What is the IUPAC name of 1-isocyano-4-methoxy-2-nitrobenzene?
The IUPAC name of 1-isocyano-4-methoxy-2-nitrobenzene (CID 11788603) is 1-isocyano-4-methoxy-2-nitrobenzene.
What is the SMILES notation for 1-isocyano-4-methoxy-2-nitrobenzene?
The canonical SMILES for 1-isocyano-4-methoxy-2-nitrobenzene is [C-]#[N+]c1ccc(OC)cc1[N+](=O)[O-].
What is the InChIKey of 1-isocyano-4-methoxy-2-nitrobenzene?
The InChIKey is USPQZZHWDJDWNB-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H6N2O3/c1-9-7-4-3-6(13-2)5-8(7)10(11)12/h3-5H,2H3.
What are the key properties of 1-isocyano-4-methoxy-2-nitrobenzene?
1-isocyano-4-methoxy-2-nitrobenzene has a molecular weight of 178.15 g/mol, XLogP of 2.15, 2 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-isocyano-4-methoxy-2-nitrobenzene is sourced from PubChem (CID 11788603), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).