3-methyl-4-nitroaniline

C7H8N2O2 — CID 11898

IUPAC3-methyl-4-nitroaniline
SMILESCc1cc(N)ccc1[N+](=O)[O-]
InChIInChI=1S/C7H8N2O2/c1-5-4-6(8)2-3-7(5)9(10)11/h2-4H,8H2,1H3
InChIKeyXPAYEWBTLKOEDA-UHFFFAOYSA-N
MW152.15 g/mol
LogP1.49
Rot. Bonds1

About 3-methyl-4-nitroaniline

3-methyl-4-nitroaniline (PubChem CID 11898) has the molecular formula C7H8N2O2 and a molecular weight of 152.15 g/mol. Its IUPAC name is 3-methyl-4-nitroaniline.

Molecular Properties

Compound Name3-methyl-4-nitroaniline
PubChem CID11898
Molecular FormulaC7H8N2O2
Molecular Weight152.15 g/mol
Exact Mass152.06
IUPAC Name3-methyl-4-nitroaniline
SMILESCc1cc(N)ccc1[N+](=O)[O-]
InChIInChI=1S/C7H8N2O2/c1-5-4-6(8)2-3-7(5)9(10)11/h2-4H,8H2,1H3
InChIKeyXPAYEWBTLKOEDA-UHFFFAOYSA-N
XLogP1.49
TPSA69.16 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds1
Heavy Atoms11
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500152.15
LogP ≤ 51.49
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'aniline', '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 3-methyl-4-nitroaniline?
The IUPAC name of 3-methyl-4-nitroaniline (CID 11898) is 3-methyl-4-nitroaniline.
What is the SMILES notation for 3-methyl-4-nitroaniline?
The canonical SMILES for 3-methyl-4-nitroaniline is Cc1cc(N)ccc1[N+](=O)[O-].
What is the InChIKey of 3-methyl-4-nitroaniline?
The InChIKey is XPAYEWBTLKOEDA-UHFFFAOYSA-N. The full InChI is InChI=1S/C7H8N2O2/c1-5-4-6(8)2-3-7(5)9(10)11/h2-4H,8H2,1H3.
What are the key properties of 3-methyl-4-nitroaniline?
3-methyl-4-nitroaniline has a molecular weight of 152.15 g/mol, XLogP of 1.49, 1 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-methyl-4-nitroaniline is sourced from PubChem (CID 11898), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).