2-methyl-3,5-dinitro-4-(pentan-3-ylamino)benzoic acid

C13H17N3O6 — CID 3080365

IUPAC2-methyl-3,5-dinitro-4-(pentan-3-ylamino)benzoic acid
SMILESCCC(CC)Nc1c([N+](=O)[O-])cc(C(=O)O)c(C)c1[N+](=O)[O-]
InChIInChI=1S/C13H17N3O6/c1-4-8(5-2)14-11-10(15(19)20)6-9(13(17)18)7(3)12(11)16(21)22/h6,8,14H,4-5H2,1-3H3,(H,17,18)
InChIKeyOYOCXOGNLMMZMC-UHFFFAOYSA-N
MW311.29 g/mol
LogP3.11
Rot. Bonds7

About 2-methyl-3,5-dinitro-4-(pentan-3-ylamino)benzoic acid

2-methyl-3,5-dinitro-4-(pentan-3-ylamino)benzoic acid (PubChem CID 3080365) has the molecular formula C13H17N3O6 and a molecular weight of 311.29 g/mol. Its IUPAC name is 2-methyl-3,5-dinitro-4-(pentan-3-ylamino)benzoic acid.

Molecular Properties

Compound Name2-methyl-3,5-dinitro-4-(pentan-3-ylamino)benzoic acid
PubChem CID3080365
Molecular FormulaC13H17N3O6
Molecular Weight311.29 g/mol
Exact Mass311.11
IUPAC Name2-methyl-3,5-dinitro-4-(pentan-3-ylamino)benzoic acid
SMILESCCC(CC)Nc1c([N+](=O)[O-])cc(C(=O)O)c(C)c1[N+](=O)[O-]
InChIInChI=1S/C13H17N3O6/c1-4-8(5-2)14-11-10(15(19)20)6-9(13(17)18)7(3)12(11)16(21)22/h6,8,14H,4-5H2,1-3H3,(H,17,18)
InChIKeyOYOCXOGNLMMZMC-UHFFFAOYSA-N
XLogP3.11
TPSA135.61 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500311.29
LogP ≤ 53.11
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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Frequently Asked Questions

What is the IUPAC name of 2-methyl-3,5-dinitro-4-(pentan-3-ylamino)benzoic acid?
The IUPAC name of 2-methyl-3,5-dinitro-4-(pentan-3-ylamino)benzoic acid (CID 3080365) is 2-methyl-3,5-dinitro-4-(pentan-3-ylamino)benzoic acid.
What is the SMILES notation for 2-methyl-3,5-dinitro-4-(pentan-3-ylamino)benzoic acid?
The canonical SMILES for 2-methyl-3,5-dinitro-4-(pentan-3-ylamino)benzoic acid is CCC(CC)Nc1c([N+](=O)[O-])cc(C(=O)O)c(C)c1[N+](=O)[O-].
What is the InChIKey of 2-methyl-3,5-dinitro-4-(pentan-3-ylamino)benzoic acid?
The InChIKey is OYOCXOGNLMMZMC-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H17N3O6/c1-4-8(5-2)14-11-10(15(19)20)6-9(13(17)18)7(3)12(11)16(21)22/h6,8,14H,4-5H2,1-3H3,(H,17,18).
What are the key properties of 2-methyl-3,5-dinitro-4-(pentan-3-ylamino)benzoic acid?
2-methyl-3,5-dinitro-4-(pentan-3-ylamino)benzoic acid has a molecular weight of 311.29 g/mol, XLogP of 3.11, 7 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-methyl-3,5-dinitro-4-(pentan-3-ylamino)benzoic acid is sourced from PubChem (CID 3080365), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).