N-(3-formylphenyl)-2-methyl-3-nitrobenzamide

C15H12N2O4 — CID 106912464

IUPACN-(3-formylphenyl)-2-methyl-3-nitrobenzamide
SMILESCc1c(C(=O)Nc2cccc(C=O)c2)cccc1[N+](=O)[O-]
InChIInChI=1S/C15H12N2O4/c1-10-13(6-3-7-14(10)17(20)21)15(19)16-12-5-2-4-11(8-12)9-18/h2-9H,1H3,(H,16,19)
InChIKeyWQBXIAAPASCKIG-UHFFFAOYSA-N
MW284.27 g/mol
LogP2.97
Rot. Bonds4

About N-(3-formylphenyl)-2-methyl-3-nitrobenzamide

N-(3-formylphenyl)-2-methyl-3-nitrobenzamide (PubChem CID 106912464) has the molecular formula C15H12N2O4 and a molecular weight of 284.27 g/mol. Its IUPAC name is N-(3-formylphenyl)-2-methyl-3-nitrobenzamide.

Molecular Properties

Compound NameN-(3-formylphenyl)-2-methyl-3-nitrobenzamide
PubChem CID106912464
Molecular FormulaC15H12N2O4
Molecular Weight284.27 g/mol
Exact Mass284.08
IUPAC NameN-(3-formylphenyl)-2-methyl-3-nitrobenzamide
SMILESCc1c(C(=O)Nc2cccc(C=O)c2)cccc1[N+](=O)[O-]
InChIInChI=1S/C15H12N2O4/c1-10-13(6-3-7-14(10)17(20)21)15(19)16-12-5-2-4-11(8-12)9-18/h2-9H,1H3,(H,16,19)
InChIKeyWQBXIAAPASCKIG-UHFFFAOYSA-N
XLogP2.97
TPSA89.31 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500284.27
LogP ≤ 52.97
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

2-methyl-N-[3-[(2-methyl-3-nitrobenzoyl)amino]phenyl]-3-nitrobenzamide
CID 3644824
N-(3-bromophenyl)-2-methyl-3-nitrobenzamide
CID 799056
N-(3-chlorophenyl)-2-methyl-3-nitrobenzamide
CID 803481
N-(3,4-dimethylphenyl)-2-methyl-3-nitrobenzamide
CID 5187625
4-fluoro-N-(3-formylphenyl)-2-nitrobenzamide
CID 106912712
2-methyl-N-(4-methylphenyl)-3-nitrobenzamide
CID 779960
N-(3-chloro-4-methylphenyl)-2-methyl-3-nitrobenzamide
CID 710986
2-nitro-N-[3-[(2-nitrobenzoyl)amino]phenyl]benzamide
CID 4524835
2-methyl-N-(4-methylsulfanylphenyl)-3-nitrobenzamide
CID 42369775
N-hydroxy-2-methyl-3-nitrobenzamide
CID 24690706
N-(4-formylphenyl)-2-nitrobenzamide
CID 25179247
N-[4-bromo-3-(trifluoromethyl)phenyl]-2-methyl-3-nitrobenzamide
CID 26864154

Frequently Asked Questions

What is the IUPAC name of N-(3-formylphenyl)-2-methyl-3-nitrobenzamide?
The IUPAC name of N-(3-formylphenyl)-2-methyl-3-nitrobenzamide (CID 106912464) is N-(3-formylphenyl)-2-methyl-3-nitrobenzamide.
What is the SMILES notation for N-(3-formylphenyl)-2-methyl-3-nitrobenzamide?
The canonical SMILES for N-(3-formylphenyl)-2-methyl-3-nitrobenzamide is Cc1c(C(=O)Nc2cccc(C=O)c2)cccc1[N+](=O)[O-].
What is the InChIKey of N-(3-formylphenyl)-2-methyl-3-nitrobenzamide?
The InChIKey is WQBXIAAPASCKIG-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H12N2O4/c1-10-13(6-3-7-14(10)17(20)21)15(19)16-12-5-2-4-11(8-12)9-18/h2-9H,1H3,(H,16,19).
What are the key properties of N-(3-formylphenyl)-2-methyl-3-nitrobenzamide?
N-(3-formylphenyl)-2-methyl-3-nitrobenzamide has a molecular weight of 284.27 g/mol, XLogP of 2.97, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-(3-formylphenyl)-2-methyl-3-nitrobenzamide is sourced from PubChem (CID 106912464), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).