1-(isocyanomethyl)-3-nitrobenzene

C8H6N2O2 — CID 2760181

IUPAC1-(isocyanomethyl)-3-nitrobenzene
SMILES[C-]#[N+]Cc1cccc([N+](=O)[O-])c1
InChIInChI=1S/C8H6N2O2/c1-9-6-7-3-2-4-8(5-7)10(11)12/h2-5H,6H2
InChIKeyAPIAZFIKCWTACB-UHFFFAOYSA-N
MW162.15 g/mol
LogP2.01
Rot. Bonds2

About 1-(isocyanomethyl)-3-nitrobenzene

1-(isocyanomethyl)-3-nitrobenzene (PubChem CID 2760181) has the molecular formula C8H6N2O2 and a molecular weight of 162.15 g/mol. Its IUPAC name is 1-(isocyanomethyl)-3-nitrobenzene.

Molecular Properties

Compound Name1-(isocyanomethyl)-3-nitrobenzene
PubChem CID2760181
Molecular FormulaC8H6N2O2
Molecular Weight162.15 g/mol
Exact Mass162.04
IUPAC Name1-(isocyanomethyl)-3-nitrobenzene
SMILES[C-]#[N+]Cc1cccc([N+](=O)[O-])c1
InChIInChI=1S/C8H6N2O2/c1-9-6-7-3-2-4-8(5-7)10(11)12/h2-5H,6H2
InChIKeyAPIAZFIKCWTACB-UHFFFAOYSA-N
XLogP2.01
TPSA47.50 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms12
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500162.15
LogP ≤ 52.01
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

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'}

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Related Compounds

sodium 2-(3-nitrophenyl)acetate
CID 20571503
1-(2-iodoethyl)-3-nitrobenzene
CID 53237888
1-(3-nitrophenyl)propan-2-amine;hydrochloride
CID 22461228
1,3-dinitrobenzene;2-phenylethylbenzene
CID 174564688
1-(2,2-dimethylpropyl)-3-nitrobenzene
CID 13119626
CID 157363920
CID 157363920
1-isocyano-3-nitrobenzene;dihydrochloride
CID 173434944
1-methyl-3-[(3-nitrophenyl)methyl]benzene
CID 18724473
1-[(3-chlorophenyl)methyl]-3-nitrobenzene
CID 57038379
(3-nitrophenyl)methanesulfonic acid;hydrochloride
CID 174623089
N-methyl-1-(3-nitrophenyl)methanamine;hydrochloride
CID 522947
1-nitro-3-(propan-2-ylsulfonylmethyl)benzene
CID 22502078

Frequently Asked Questions

What is the IUPAC name of 1-(isocyanomethyl)-3-nitrobenzene?
The IUPAC name of 1-(isocyanomethyl)-3-nitrobenzene (CID 2760181) is 1-(isocyanomethyl)-3-nitrobenzene.
What is the SMILES notation for 1-(isocyanomethyl)-3-nitrobenzene?
The canonical SMILES for 1-(isocyanomethyl)-3-nitrobenzene is [C-]#[N+]Cc1cccc([N+](=O)[O-])c1.
What is the InChIKey of 1-(isocyanomethyl)-3-nitrobenzene?
The InChIKey is APIAZFIKCWTACB-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H6N2O2/c1-9-6-7-3-2-4-8(5-7)10(11)12/h2-5H,6H2.
What are the key properties of 1-(isocyanomethyl)-3-nitrobenzene?
1-(isocyanomethyl)-3-nitrobenzene has a molecular weight of 162.15 g/mol, XLogP of 2.01, 2 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(isocyanomethyl)-3-nitrobenzene is sourced from PubChem (CID 2760181), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).