3-[[(4-methyl-3,5-dinitrobenzoyl)amino]methyl]benzoic acid

C16H13N3O7 — CID 108745394

IUPAC3-[[(4-methyl-3,5-dinitrobenzoyl)amino]methyl]benzoic acid
SMILESCc1c([N+](=O)[O-])cc(C(=O)NCc2cccc(C(=O)O)c2)cc1[N+](=O)[O-]
InChIInChI=1S/C16H13N3O7/c1-9-13(18(23)24)6-12(7-14(9)19(25)26)15(20)17-8-10-3-2-4-11(5-10)16(21)22/h2-7H,8H2,1H3,(H,17,20)(H,21,22)
InChIKeyGULNGYHOSHWYLG-UHFFFAOYSA-N
MW359.29 g/mol
LogP2.44
Rot. Bonds6

About 3-[[(4-methyl-3,5-dinitrobenzoyl)amino]methyl]benzoic acid

3-[[(4-methyl-3,5-dinitrobenzoyl)amino]methyl]benzoic acid (PubChem CID 108745394) has the molecular formula C16H13N3O7 and a molecular weight of 359.29 g/mol. Its IUPAC name is 3-[[(4-methyl-3,5-dinitrobenzoyl)amino]methyl]benzoic acid.

Molecular Properties

Compound Name3-[[(4-methyl-3,5-dinitrobenzoyl)amino]methyl]benzoic acid
PubChem CID108745394
Molecular FormulaC16H13N3O7
Molecular Weight359.29 g/mol
Exact Mass359.08
IUPAC Name3-[[(4-methyl-3,5-dinitrobenzoyl)amino]methyl]benzoic acid
SMILESCc1c([N+](=O)[O-])cc(C(=O)NCc2cccc(C(=O)O)c2)cc1[N+](=O)[O-]
InChIInChI=1S/C16H13N3O7/c1-9-13(18(23)24)6-12(7-14(9)19(25)26)15(20)17-8-10-3-2-4-11(5-10)16(21)22/h2-7H,8H2,1H3,(H,17,20)(H,21,22)
InChIKeyGULNGYHOSHWYLG-UHFFFAOYSA-N
XLogP2.44
TPSA152.68 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500359.29
LogP ≤ 52.44
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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-[[(4-chloro-3-nitrobenzoyl)amino]methyl]benzoic acid
CID 108745366
3-[[[4-(dimethylamino)-3-nitrobenzoyl]amino]methyl]benzoic acid
CID 108745373
3-(benzamidomethyl)benzoic acid;ethane
CID 90875099
3-[(2-methyl-6-nitroanilino)methyl]benzoic acid
CID 115551027
3-[(3-methyl-4-nitroanilino)methyl]benzoic acid
CID 60893894
3-[[(3-hydroxy-2-methylbenzoyl)amino]methyl]benzoic acid
CID 82808720
N-[(3-carbamoylphenyl)methyl]-4-methoxy-3-nitrobenzamide
CID 32636593
N-benzyl-3,4-dihydroxy-5-nitrobenzamide
CID 18990399
3-[(furan-3-carbonylamino)methyl]benzoic acid
CID 60894235
4-methyl-N-[(5-methylthiophen-2-yl)methyl]-3,5-dinitrobenzamide
CID 87004200
3-[[(4-phenylbenzoyl)amino]methyl]benzoic acid
CID 108767634
3-[[(4-aminobenzoyl)amino]methyl]benzoic acid
CID 61162089

Frequently Asked Questions

What is the IUPAC name of 3-[[(4-methyl-3,5-dinitrobenzoyl)amino]methyl]benzoic acid?
The IUPAC name of 3-[[(4-methyl-3,5-dinitrobenzoyl)amino]methyl]benzoic acid (CID 108745394) is 3-[[(4-methyl-3,5-dinitrobenzoyl)amino]methyl]benzoic acid.
What is the SMILES notation for 3-[[(4-methyl-3,5-dinitrobenzoyl)amino]methyl]benzoic acid?
The canonical SMILES for 3-[[(4-methyl-3,5-dinitrobenzoyl)amino]methyl]benzoic acid is Cc1c([N+](=O)[O-])cc(C(=O)NCc2cccc(C(=O)O)c2)cc1[N+](=O)[O-].
What is the InChIKey of 3-[[(4-methyl-3,5-dinitrobenzoyl)amino]methyl]benzoic acid?
The InChIKey is GULNGYHOSHWYLG-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H13N3O7/c1-9-13(18(23)24)6-12(7-14(9)19(25)26)15(20)17-8-10-3-2-4-11(5-10)16(21)22/h2-7H,8H2,1H3,(H,17,20)(H,21,22).
What are the key properties of 3-[[(4-methyl-3,5-dinitrobenzoyl)amino]methyl]benzoic acid?
3-[[(4-methyl-3,5-dinitrobenzoyl)amino]methyl]benzoic acid has a molecular weight of 359.29 g/mol, XLogP of 2.44, 6 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[[(4-methyl-3,5-dinitrobenzoyl)amino]methyl]benzoic acid is sourced from PubChem (CID 108745394), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).