4-[3-[(1,4-dioxonaphthalen-2-yl)amino]phenyl]-2-methyl-3,5-dinitrobenzamide

C24H16N4O7 — CID 175916631

IUPAC4-[3-[(1,4-dioxonaphthalen-2-yl)amino]phenyl]-2-methyl-3,5-dinitrobenzamide
SMILESCc1c(C(N)=O)cc([N+](=O)[O-])c(-c2cccc(NC3=CC(=O)c4ccccc4C3=O)c2)c1[N+](=O)[O-]
InChIInChI=1S/C24H16N4O7/c1-12-17(24(25)31)10-19(27(32)33)21(22(12)28(34)35)13-5-4-6-14(9-13)26-18-11-20(29)15-7-2-3-8-16(15)23(18)30/h2-11,26H,1H3,(H2,25,31)
InChIKeyJTFFIBFGQVGSAA-UHFFFAOYSA-N
MW472.41 g/mol
LogP3.95
Rot. Bonds6

About 4-[3-[(1,4-dioxonaphthalen-2-yl)amino]phenyl]-2-methyl-3,5-dinitrobenzamide

4-[3-[(1,4-dioxonaphthalen-2-yl)amino]phenyl]-2-methyl-3,5-dinitrobenzamide (PubChem CID 175916631) has the molecular formula C24H16N4O7 and a molecular weight of 472.41 g/mol. Its IUPAC name is 4-[3-[(1,4-dioxonaphthalen-2-yl)amino]phenyl]-2-methyl-3,5-dinitrobenzamide.

Molecular Properties

Compound Name4-[3-[(1,4-dioxonaphthalen-2-yl)amino]phenyl]-2-methyl-3,5-dinitrobenzamide
PubChem CID175916631
Molecular FormulaC24H16N4O7
Molecular Weight472.41 g/mol
Exact Mass472.10
IUPAC Name4-[3-[(1,4-dioxonaphthalen-2-yl)amino]phenyl]-2-methyl-3,5-dinitrobenzamide
SMILESCc1c(C(N)=O)cc([N+](=O)[O-])c(-c2cccc(NC3=CC(=O)c4ccccc4C3=O)c2)c1[N+](=O)[O-]
InChIInChI=1S/C24H16N4O7/c1-12-17(24(25)31)10-19(27(32)33)21(22(12)28(34)35)13-5-4-6-14(9-13)26-18-11-20(29)15-7-2-3-8-16(15)23(18)30/h2-11,26H,1H3,(H2,25,31)
InChIKeyJTFFIBFGQVGSAA-UHFFFAOYSA-N
XLogP3.95
TPSA175.54 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds6
Heavy Atoms35
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500472.41
LogP ≤ 53.95
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'quinone_A(370)', '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-(3-methylanilino)naphthalene-1,4-dione
CID 10515679
2-(3-anilinoanilino)naphthalene-1,4-dione
CID 35206766
3-(2,3-dicarbamoylphenyl)-4,5-dinitrobenzene-1,2-dicarboxamide
CID 87891854
1-(3-methylphenyl)-2-nitrobenzene
CID 12592509
[4-[(1,4-dioxonaphthalen-2-yl)amino]phenyl] acetate
CID 10518794
2-(2,4,5-trimethyl-3-nitrophenyl)benzamide
CID 175308827
2-(2-hydroxy-5-nitroanilino)naphthalene-1,4-dione
CID 177429502
2-(3-phenylanilino)benzamide
CID 44596232
[1-[(9,10-dioxoanthracen-1-yl)amino]-1-oxopropan-2-yl] 2-methyl-3-nitrobenzoate
CID 46814038
methyl (2S)-2-[(1,4-dioxonaphthalen-2-yl)amino]propanoate
CID 134132093
4-(1,3-dioxoisoindol-2-yl)-2-nitrobenzamide
CID 168518775
5-chloro-2-(4-methyl-3-nitroanilino)benzamide
CID 141087466

Frequently Asked Questions

What is the IUPAC name of 4-[3-[(1,4-dioxonaphthalen-2-yl)amino]phenyl]-2-methyl-3,5-dinitrobenzamide?
The IUPAC name of 4-[3-[(1,4-dioxonaphthalen-2-yl)amino]phenyl]-2-methyl-3,5-dinitrobenzamide (CID 175916631) is 4-[3-[(1,4-dioxonaphthalen-2-yl)amino]phenyl]-2-methyl-3,5-dinitrobenzamide.
What is the SMILES notation for 4-[3-[(1,4-dioxonaphthalen-2-yl)amino]phenyl]-2-methyl-3,5-dinitrobenzamide?
The canonical SMILES for 4-[3-[(1,4-dioxonaphthalen-2-yl)amino]phenyl]-2-methyl-3,5-dinitrobenzamide is Cc1c(C(N)=O)cc([N+](=O)[O-])c(-c2cccc(NC3=CC(=O)c4ccccc4C3=O)c2)c1[N+](=O)[O-].
What is the InChIKey of 4-[3-[(1,4-dioxonaphthalen-2-yl)amino]phenyl]-2-methyl-3,5-dinitrobenzamide?
The InChIKey is JTFFIBFGQVGSAA-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H16N4O7/c1-12-17(24(25)31)10-19(27(32)33)21(22(12)28(34)35)13-5-4-6-14(9-13)26-18-11-20(29)15-7-2-3-8-16(15)23(18)30/h2-11,26H,1H3,(H2,25,31).
What are the key properties of 4-[3-[(1,4-dioxonaphthalen-2-yl)amino]phenyl]-2-methyl-3,5-dinitrobenzamide?
4-[3-[(1,4-dioxonaphthalen-2-yl)amino]phenyl]-2-methyl-3,5-dinitrobenzamide has a molecular weight of 472.41 g/mol, XLogP of 3.95, 6 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[3-[(1,4-dioxonaphthalen-2-yl)amino]phenyl]-2-methyl-3,5-dinitrobenzamide is sourced from PubChem (CID 175916631), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).