[3-(nitromethyl)phenyl]methanamine

C8H10N2O2 — CID 23338232

IUPAC[3-(nitromethyl)phenyl]methanamine
SMILESNCc1cccc(C[N+](=O)[O-])c1
InChIInChI=1S/C8H10N2O2/c9-5-7-2-1-3-8(4-7)6-10(11)12/h1-4H,5-6,9H2
InChIKeyUIPZNWXCLYSBOJ-UHFFFAOYSA-N
MW166.18 g/mol
LogP0.92
Rot. Bonds3

About [3-(nitromethyl)phenyl]methanamine

[3-(nitromethyl)phenyl]methanamine (PubChem CID 23338232) has the molecular formula C8H10N2O2 and a molecular weight of 166.18 g/mol. Its IUPAC name is [3-(nitromethyl)phenyl]methanamine.

Molecular Properties

Compound Name[3-(nitromethyl)phenyl]methanamine
PubChem CID23338232
Molecular FormulaC8H10N2O2
Molecular Weight166.18 g/mol
Exact Mass166.07
IUPAC Name[3-(nitromethyl)phenyl]methanamine
SMILESNCc1cccc(C[N+](=O)[O-])c1
InChIInChI=1S/C8H10N2O2/c9-5-7-2-1-3-8(4-7)6-10(11)12/h1-4H,5-6,9H2
InChIKeyUIPZNWXCLYSBOJ-UHFFFAOYSA-N
XLogP0.92
TPSA69.16 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms12
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500166.18
LogP ≤ 50.92
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

[3-(aminomethyl)phenyl]methanamine;azane
CID 175725248
[3-(aminomethyl)phenyl]methanamine;thiocyanic acid
CID 175054435
[3-(aminomethyl)phenyl]methanamine;boric acid
CID 175765748
[3-(aminomethyl)phenyl]methanamine;ethane;molecular hydrogen
CID 145400663
methanol;nitromethylbenzene
CID 175133147
[3-(bromomethyl)phenyl]methanamine
CID 67540206
2-[3-(aminomethyl)phenyl]ethanamine
CID 67482147
[3-(fluoromethyl)phenyl]methanamine
CID 58789244
1-nitro-3,5-bis(nitromethyl)benzene
CID 20531408
3-(nitromethyl)-N-phenylbenzenesulfonamide
CID 150680558
[3-[(3-nitrophenyl)methoxy]phenyl]methanamine
CID 60880181
phenylmethanamine
CID 19864074

Frequently Asked Questions

What is the IUPAC name of [3-(nitromethyl)phenyl]methanamine?
The IUPAC name of [3-(nitromethyl)phenyl]methanamine (CID 23338232) is [3-(nitromethyl)phenyl]methanamine.
What is the SMILES notation for [3-(nitromethyl)phenyl]methanamine?
The canonical SMILES for [3-(nitromethyl)phenyl]methanamine is NCc1cccc(C[N+](=O)[O-])c1.
What is the InChIKey of [3-(nitromethyl)phenyl]methanamine?
The InChIKey is UIPZNWXCLYSBOJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H10N2O2/c9-5-7-2-1-3-8(4-7)6-10(11)12/h1-4H,5-6,9H2.
What are the key properties of [3-(nitromethyl)phenyl]methanamine?
[3-(nitromethyl)phenyl]methanamine has a molecular weight of 166.18 g/mol, XLogP of 0.92, 3 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for [3-(nitromethyl)phenyl]methanamine is sourced from PubChem (CID 23338232), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).