4-(hexylamino)-3,5-dinitro-2-propylbenzoic acid

C16H23N3O6 — CID 57062978

IUPAC4-(hexylamino)-3,5-dinitro-2-propylbenzoic acid
SMILESCCCCCCNc1c([N+](=O)[O-])cc(C(=O)O)c(CCC)c1[N+](=O)[O-]
InChIInChI=1S/C16H23N3O6/c1-3-5-6-7-9-17-14-13(18(22)23)10-12(16(20)21)11(8-4-2)15(14)19(24)25/h10,17H,3-9H2,1-2H3,(H,20,21)
InChIKeyPOCOTVRBFDRYKO-UHFFFAOYSA-N
MW353.38 g/mol
LogP4.15
Rot. Bonds11

About 4-(hexylamino)-3,5-dinitro-2-propylbenzoic acid

4-(hexylamino)-3,5-dinitro-2-propylbenzoic acid (PubChem CID 57062978) has the molecular formula C16H23N3O6 and a molecular weight of 353.38 g/mol. Its IUPAC name is 4-(hexylamino)-3,5-dinitro-2-propylbenzoic acid.

Molecular Properties

Compound Name4-(hexylamino)-3,5-dinitro-2-propylbenzoic acid
PubChem CID57062978
Molecular FormulaC16H23N3O6
Molecular Weight353.38 g/mol
Exact Mass353.16
IUPAC Name4-(hexylamino)-3,5-dinitro-2-propylbenzoic acid
SMILESCCCCCCNc1c([N+](=O)[O-])cc(C(=O)O)c(CCC)c1[N+](=O)[O-]
InChIInChI=1S/C16H23N3O6/c1-3-5-6-7-9-17-14-13(18(22)23)10-12(16(20)21)11(8-4-2)15(14)19(24)25/h10,17H,3-9H2,1-2H3,(H,20,21)
InChIKeyPOCOTVRBFDRYKO-UHFFFAOYSA-N
XLogP4.15
TPSA135.61 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds11
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500353.38
LogP ≤ 54.15
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', '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

3-nitro-2-(octylamino)benzoic acid
CID 115932549
2-(5-carboxypentylamino)-3,5-dinitrobenzoic acid
CID 3111363
4-methyl-2-nitro-3-propylbenzoic acid
CID 142279411
N-butyl-3-chloro-2,6-dinitroaniline
CID 11832572
5-nitro-2-(pentylamino)benzoic acid
CID 29269659
4-(ethylamino)-5-nitrophthalic acid
CID 4244645
4-bromo-3-nitro-2-propylbenzoic acid
CID 70403385
2-(3-hydroxypropylamino)-3,5-dinitrobenzoic acid
CID 2834890
5-nitro-6-(octylamino)pyridine-2-carboxylic acid
CID 114404374
5-methyl-2-nitro-N-octylaniline
CID 115568902
2-nitro-5-octadecyl-3-sulfanylcarbonylbenzoic acid
CID 57209311
3-nitro-4-(nonadecylamino)benzenesulfonic acid
CID 86063844

Frequently Asked Questions

What is the IUPAC name of 4-(hexylamino)-3,5-dinitro-2-propylbenzoic acid?
The IUPAC name of 4-(hexylamino)-3,5-dinitro-2-propylbenzoic acid (CID 57062978) is 4-(hexylamino)-3,5-dinitro-2-propylbenzoic acid.
What is the SMILES notation for 4-(hexylamino)-3,5-dinitro-2-propylbenzoic acid?
The canonical SMILES for 4-(hexylamino)-3,5-dinitro-2-propylbenzoic acid is CCCCCCNc1c([N+](=O)[O-])cc(C(=O)O)c(CCC)c1[N+](=O)[O-].
What is the InChIKey of 4-(hexylamino)-3,5-dinitro-2-propylbenzoic acid?
The InChIKey is POCOTVRBFDRYKO-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H23N3O6/c1-3-5-6-7-9-17-14-13(18(22)23)10-12(16(20)21)11(8-4-2)15(14)19(24)25/h10,17H,3-9H2,1-2H3,(H,20,21).
What are the key properties of 4-(hexylamino)-3,5-dinitro-2-propylbenzoic acid?
4-(hexylamino)-3,5-dinitro-2-propylbenzoic acid has a molecular weight of 353.38 g/mol, XLogP of 4.15, 11 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(hexylamino)-3,5-dinitro-2-propylbenzoic acid is sourced from PubChem (CID 57062978), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).