4-bromo-N-(diaminomethylidene)-2-methyl-5-nitrobenzamide

C9H9BrN4O3 — CID 18927112

IUPAC4-bromo-N-(diaminomethylidene)-2-methyl-5-nitrobenzamide
SMILESCc1cc(Br)c([N+](=O)[O-])cc1C(=O)N=C(N)N
InChIInChI=1S/C9H9BrN4O3/c1-4-2-6(10)7(14(16)17)3-5(4)8(15)13-9(11)12/h2-3H,1H3,(H4,11,12,13,15)
InChIKeyQACSYEZRSGLADF-UHFFFAOYSA-N
MW301.10 g/mol
LogP1.08
Rot. Bonds2

About 4-bromo-N-(diaminomethylidene)-2-methyl-5-nitrobenzamide

4-bromo-N-(diaminomethylidene)-2-methyl-5-nitrobenzamide (PubChem CID 18927112) has the molecular formula C9H9BrN4O3 and a molecular weight of 301.10 g/mol. Its IUPAC name is 4-bromo-N-(diaminomethylidene)-2-methyl-5-nitrobenzamide.

Molecular Properties

Compound Name4-bromo-N-(diaminomethylidene)-2-methyl-5-nitrobenzamide
PubChem CID18927112
Molecular FormulaC9H9BrN4O3
Molecular Weight301.10 g/mol
Exact Mass299.99
IUPAC Name4-bromo-N-(diaminomethylidene)-2-methyl-5-nitrobenzamide
SMILESCc1cc(Br)c([N+](=O)[O-])cc1C(=O)N=C(N)N
InChIInChI=1S/C9H9BrN4O3/c1-4-2-6(10)7(14(16)17)3-5(4)8(15)13-9(11)12/h2-3H,1H3,(H4,11,12,13,15)
InChIKeyQACSYEZRSGLADF-UHFFFAOYSA-N
XLogP1.08
TPSA124.61 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500301.10
LogP ≤ 51.08
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'imine_2', 'substructure': 'N/A'}, {'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

Analyze 4-bromo-N-(diaminomethylidene)-2-methyl-5-nitrobenzamide with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of 4-bromo-N-(diaminomethylidene)-2-methyl-5-nitrobenzamide?
The IUPAC name of 4-bromo-N-(diaminomethylidene)-2-methyl-5-nitrobenzamide (CID 18927112) is 4-bromo-N-(diaminomethylidene)-2-methyl-5-nitrobenzamide.
What is the SMILES notation for 4-bromo-N-(diaminomethylidene)-2-methyl-5-nitrobenzamide?
The canonical SMILES for 4-bromo-N-(diaminomethylidene)-2-methyl-5-nitrobenzamide is Cc1cc(Br)c([N+](=O)[O-])cc1C(=O)N=C(N)N.
What is the InChIKey of 4-bromo-N-(diaminomethylidene)-2-methyl-5-nitrobenzamide?
The InChIKey is QACSYEZRSGLADF-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H9BrN4O3/c1-4-2-6(10)7(14(16)17)3-5(4)8(15)13-9(11)12/h2-3H,1H3,(H4,11,12,13,15).
What are the key properties of 4-bromo-N-(diaminomethylidene)-2-methyl-5-nitrobenzamide?
4-bromo-N-(diaminomethylidene)-2-methyl-5-nitrobenzamide has a molecular weight of 301.10 g/mol, XLogP of 1.08, 2 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-bromo-N-(diaminomethylidene)-2-methyl-5-nitrobenzamide is sourced from PubChem (CID 18927112), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).