N-[4-(nitromethyl)phenyl]methanimine

C8H8N2O2 — CID 143609445

IUPACN-[4-(nitromethyl)phenyl]methanimine
SMILESC=Nc1ccc(C[N+](=O)[O-])cc1
InChIInChI=1S/C8H8N2O2/c1-9-8-4-2-7(3-5-8)6-10(11)12/h2-5H,1,6H2
InChIKeyDUWKIGGZCJUSMV-UHFFFAOYSA-N
MW164.16 g/mol
LogP1.80
Rot. Bonds3

About N-[4-(nitromethyl)phenyl]methanimine

N-[4-(nitromethyl)phenyl]methanimine (PubChem CID 143609445) has the molecular formula C8H8N2O2 and a molecular weight of 164.16 g/mol. Its IUPAC name is N-[4-(nitromethyl)phenyl]methanimine.

Molecular Properties

Compound NameN-[4-(nitromethyl)phenyl]methanimine
PubChem CID143609445
Molecular FormulaC8H8N2O2
Molecular Weight164.16 g/mol
Exact Mass164.06
IUPAC NameN-[4-(nitromethyl)phenyl]methanimine
SMILESC=Nc1ccc(C[N+](=O)[O-])cc1
InChIInChI=1S/C8H8N2O2/c1-9-8-4-2-7(3-5-8)6-10(11)12/h2-5H,1,6H2
InChIKeyDUWKIGGZCJUSMV-UHFFFAOYSA-N
XLogP1.80
TPSA55.50 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms12
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500164.16
LogP ≤ 51.80
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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'}

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Frequently Asked Questions

What is the IUPAC name of N-[4-(nitromethyl)phenyl]methanimine?
The IUPAC name of N-[4-(nitromethyl)phenyl]methanimine (CID 143609445) is N-[4-(nitromethyl)phenyl]methanimine.
What is the SMILES notation for N-[4-(nitromethyl)phenyl]methanimine?
The canonical SMILES for N-[4-(nitromethyl)phenyl]methanimine is C=Nc1ccc(C[N+](=O)[O-])cc1.
What is the InChIKey of N-[4-(nitromethyl)phenyl]methanimine?
The InChIKey is DUWKIGGZCJUSMV-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H8N2O2/c1-9-8-4-2-7(3-5-8)6-10(11)12/h2-5H,1,6H2.
What are the key properties of N-[4-(nitromethyl)phenyl]methanimine?
N-[4-(nitromethyl)phenyl]methanimine has a molecular weight of 164.16 g/mol, XLogP of 1.80, 3 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for N-[4-(nitromethyl)phenyl]methanimine is sourced from PubChem (CID 143609445), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).