N-(2-methylphenyl)-2,5-dinitro-1-benzofuran-3-amine

C15H11N3O5 — CID 3117465

IUPACN-(2-methylphenyl)-2,5-dinitro-1-benzofuran-3-amine
SMILESCc1ccccc1Nc1c([N+](=O)[O-])oc2ccc([N+](=O)[O-])cc12
InChIInChI=1S/C15H11N3O5/c1-9-4-2-3-5-12(9)16-14-11-8-10(17(19)20)6-7-13(11)23-15(14)18(21)22/h2-8,16H,1H3
InChIKeyGQBJZUDEZQQUAQ-UHFFFAOYSA-N
MW313.27 g/mol
LogP4.30
Rot. Bonds4

About N-(2-methylphenyl)-2,5-dinitro-1-benzofuran-3-amine

N-(2-methylphenyl)-2,5-dinitro-1-benzofuran-3-amine (PubChem CID 3117465) has the molecular formula C15H11N3O5 and a molecular weight of 313.27 g/mol. Its IUPAC name is N-(2-methylphenyl)-2,5-dinitro-1-benzofuran-3-amine.

Molecular Properties

Compound NameN-(2-methylphenyl)-2,5-dinitro-1-benzofuran-3-amine
PubChem CID3117465
Molecular FormulaC15H11N3O5
Molecular Weight313.27 g/mol
Exact Mass313.07
IUPAC NameN-(2-methylphenyl)-2,5-dinitro-1-benzofuran-3-amine
SMILESCc1ccccc1Nc1c([N+](=O)[O-])oc2ccc([N+](=O)[O-])cc12
InChIInChI=1S/C15H11N3O5/c1-9-4-2-3-5-12(9)16-14-11-8-10(17(19)20)6-7-13(11)23-15(14)18(21)22/h2-8,16H,1H3
InChIKeyGQBJZUDEZQQUAQ-UHFFFAOYSA-N
XLogP4.30
TPSA111.45 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500313.27
LogP ≤ 54.30
H-Bond Donors ≤ 51
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

4-methyl-3-(2-methylphenyl)-6-nitrochromen-2-one
CID 177149503
1-(2-methyl-5-nitrophenyl)-3-(2-methylphenyl)urea
CID 19165614
N-[(2,4-dinitrophenyl)methyl]-2-methylaniline
CID 66221993
methyl 2-methyl-5-nitro-1-benzofuran-3-carboxylate
CID 71673838
3-(2,6-dimethylanilino)-4-(2-hydroxy-4-nitroanilino)cyclobut-3-ene-1,2-dione
CID 59068113
(2-methyl-5-nitrophenyl)hydrazine
CID 3918674
1-methyl-2,4-dinitrobenzene;1,2-xylene
CID 88735463
N-[4-[(6-nitro-2-oxochromen-4-yl)amino]phenyl]naphthalene-2-carboxamide
CID 171475643
4-(2-methylanilino)-3,5-dinitrobenzohydrazide
CID 132593736
2-amino-N-(2-methylphenyl)-4-nitrobenzenesulfonamide
CID 62143538
1-methyl-2-(2-methylphenoxy)-4-nitrobenzene
CID 141213326
4-methyl-6-nitro-2-oxochromene-3-carboxylic acid
CID 122370130

Frequently Asked Questions

What is the IUPAC name of N-(2-methylphenyl)-2,5-dinitro-1-benzofuran-3-amine?
The IUPAC name of N-(2-methylphenyl)-2,5-dinitro-1-benzofuran-3-amine (CID 3117465) is N-(2-methylphenyl)-2,5-dinitro-1-benzofuran-3-amine.
What is the SMILES notation for N-(2-methylphenyl)-2,5-dinitro-1-benzofuran-3-amine?
The canonical SMILES for N-(2-methylphenyl)-2,5-dinitro-1-benzofuran-3-amine is Cc1ccccc1Nc1c([N+](=O)[O-])oc2ccc([N+](=O)[O-])cc12.
What is the InChIKey of N-(2-methylphenyl)-2,5-dinitro-1-benzofuran-3-amine?
The InChIKey is GQBJZUDEZQQUAQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H11N3O5/c1-9-4-2-3-5-12(9)16-14-11-8-10(17(19)20)6-7-13(11)23-15(14)18(21)22/h2-8,16H,1H3.
What are the key properties of N-(2-methylphenyl)-2,5-dinitro-1-benzofuran-3-amine?
N-(2-methylphenyl)-2,5-dinitro-1-benzofuran-3-amine has a molecular weight of 313.27 g/mol, XLogP of 4.30, 4 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-(2-methylphenyl)-2,5-dinitro-1-benzofuran-3-amine is sourced from PubChem (CID 3117465), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).