2-amino-5-methyl-4-nitrobenzaldehyde

C8H8N2O3 — CID 20585942

IUPAC2-amino-5-methyl-4-nitrobenzaldehyde
SMILESCc1cc(C=O)c(N)cc1[N+](=O)[O-]
InChIInChI=1S/C8H8N2O3/c1-5-2-6(4-11)7(9)3-8(5)10(12)13/h2-4H,9H2,1H3
InChIKeyXAXSOMJBEKEDAZ-UHFFFAOYSA-N
MW180.16 g/mol
LogP1.30
Rot. Bonds2

About 2-amino-5-methyl-4-nitrobenzaldehyde

2-amino-5-methyl-4-nitrobenzaldehyde (PubChem CID 20585942) has the molecular formula C8H8N2O3 and a molecular weight of 180.16 g/mol. Its IUPAC name is 2-amino-5-methyl-4-nitrobenzaldehyde.

Molecular Properties

Compound Name2-amino-5-methyl-4-nitrobenzaldehyde
PubChem CID20585942
Molecular FormulaC8H8N2O3
Molecular Weight180.16 g/mol
Exact Mass180.05
IUPAC Name2-amino-5-methyl-4-nitrobenzaldehyde
SMILESCc1cc(C=O)c(N)cc1[N+](=O)[O-]
InChIInChI=1S/C8H8N2O3/c1-5-2-6(4-11)7(9)3-8(5)10(12)13/h2-4H,9H2,1H3
InChIKeyXAXSOMJBEKEDAZ-UHFFFAOYSA-N
XLogP1.30
TPSA86.23 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500180.16
LogP ≤ 51.30
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

Analyze 2-amino-5-methyl-4-nitrobenzaldehyde with MolForge

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

Launch Full Analysis

Related Compounds

2-amino-5-chloro-4-nitrobenzaldehyde
CID 11344681
3-(2-amino-5-methyl-4-nitrophenyl)prop-2-enamide
CID 169482303
2-amino-5-methyl-4-nitrophenol
CID 12781867
2-formyl-4-methyl-5-nitrobenzoyl chloride
CID 171013344
2-[2-(furan-2-yl)ethenyl]-4-methyl-5-nitroaniline
CID 2749033
ethane;2-methoxy-4-methyl-5-nitroaniline
CID 145393912
4-bromo-2-methyl-5-nitrobenzaldehyde
CID 22931299
4-hydroxy-2-methyl-5-nitrobenzaldehyde
CID 86664213
3-(2,4-dimethyl-5-nitrophenyl)prop-2-enal
CID 169459631
2-chloro-5-methyl-3-nitrobenzaldehyde
CID 119004407
2,3-dihydroxy-4-methyl-5-nitrobenzaldehyde
CID 175215295
4-methyl-5-nitropyridine-2-carbaldehyde
CID 14570994

Frequently Asked Questions

What is the IUPAC name of 2-amino-5-methyl-4-nitrobenzaldehyde?
The IUPAC name of 2-amino-5-methyl-4-nitrobenzaldehyde (CID 20585942) is 2-amino-5-methyl-4-nitrobenzaldehyde.
What is the SMILES notation for 2-amino-5-methyl-4-nitrobenzaldehyde?
The canonical SMILES for 2-amino-5-methyl-4-nitrobenzaldehyde is Cc1cc(C=O)c(N)cc1[N+](=O)[O-].
What is the InChIKey of 2-amino-5-methyl-4-nitrobenzaldehyde?
The InChIKey is XAXSOMJBEKEDAZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H8N2O3/c1-5-2-6(4-11)7(9)3-8(5)10(12)13/h2-4H,9H2,1H3.
What are the key properties of 2-amino-5-methyl-4-nitrobenzaldehyde?
2-amino-5-methyl-4-nitrobenzaldehyde has a molecular weight of 180.16 g/mol, XLogP of 1.30, 2 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-amino-5-methyl-4-nitrobenzaldehyde is sourced from PubChem (CID 20585942), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).