4-isocyano-1-methoxy-2-nitrobenzene

C8H6N2O3 — CID 55275345

IUPAC4-isocyano-1-methoxy-2-nitrobenzene
SMILES[C-]#[N+]c1ccc(OC)c([N+](=O)[O-])c1
InChIInChI=1S/C8H6N2O3/c1-9-6-3-4-8(13-2)7(5-6)10(11)12/h3-5H,2H3
InChIKeyGSNOHWRSPYYKTN-UHFFFAOYSA-N
MW178.15 g/mol
LogP2.15
Rot. Bonds2

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

4-isocyano-1-methoxy-2-nitrobenzene (PubChem CID 55275345) has the molecular formula C8H6N2O3 and a molecular weight of 178.15 g/mol. Its IUPAC name is 4-isocyano-1-methoxy-2-nitrobenzene.

Molecular Properties

Compound Name4-isocyano-1-methoxy-2-nitrobenzene
PubChem CID55275345
Molecular FormulaC8H6N2O3
Molecular Weight178.15 g/mol
Exact Mass178.04
IUPAC Name4-isocyano-1-methoxy-2-nitrobenzene
SMILES[C-]#[N+]c1ccc(OC)c([N+](=O)[O-])c1
InChIInChI=1S/C8H6N2O3/c1-9-6-3-4-8(13-2)7(5-6)10(11)12/h3-5H,2H3
InChIKeyGSNOHWRSPYYKTN-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 4-isocyano-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

1,2-bis(4-methoxy-3-nitrophenyl)ethane-1,2-dione
CID 3126152
5-methoxy-2,4-dinitrobenzenethiol
CID 101493596
4-methoxy-3-nitrobenzaldehyde
CID 700608
4-methoxy-N-methyl-3-nitroaniline
CID 4183507
4-(2-chloroethyl)-1-methoxy-2-nitrobenzene
CID 19438355
4-methoxy-5-nitrobenzene-1,2-diol
CID 86249066
4-(cyclopropylmethyl)-1-methoxy-2-nitrobenzene
CID 11735902
4-(2,2-dibromocyclopropyl)-1-methoxy-2-nitrobenzene
CID 169224101
3-(4-methoxy-3-nitrophenyl)azetidine;hydrochloride
CID 131879443
N,4-dimethoxy-3-nitrobenzenesulfonamide
CID 60700810
4-[(Z)-2-(4-methoxy-3-nitrophenyl)ethenyl]-1,2-dimethylbenzene
CID 11000537
1-methoxy-2-nitro-4-(trifluoromethylsulfonyl)benzene
CID 1380916

Frequently Asked Questions

What is the IUPAC name of 4-isocyano-1-methoxy-2-nitrobenzene?
The IUPAC name of 4-isocyano-1-methoxy-2-nitrobenzene (CID 55275345) is 4-isocyano-1-methoxy-2-nitrobenzene.
What is the SMILES notation for 4-isocyano-1-methoxy-2-nitrobenzene?
The canonical SMILES for 4-isocyano-1-methoxy-2-nitrobenzene is [C-]#[N+]c1ccc(OC)c([N+](=O)[O-])c1.
What is the InChIKey of 4-isocyano-1-methoxy-2-nitrobenzene?
The InChIKey is GSNOHWRSPYYKTN-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H6N2O3/c1-9-6-3-4-8(13-2)7(5-6)10(11)12/h3-5H,2H3.
What are the key properties of 4-isocyano-1-methoxy-2-nitrobenzene?
4-isocyano-1-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 4-isocyano-1-methoxy-2-nitrobenzene is sourced from PubChem (CID 55275345), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).