2-(3-hydroxypropylamino)-3,5-dinitrobenzoic acid

C10H11N3O7 — CID 2834890

IUPAC2-(3-hydroxypropylamino)-3,5-dinitrobenzoic acid
SMILESO=C(O)c1cc([N+](=O)[O-])cc([N+](=O)[O-])c1NCCCO
InChIInChI=1S/C10H11N3O7/c14-3-1-2-11-9-7(10(15)16)4-6(12(17)18)5-8(9)13(19)20/h4-5,11,14H,1-3H2,(H,15,16)
InChIKeyFSZZLFBJCHDNJW-UHFFFAOYSA-N
MW285.21 g/mol
LogP1.00
Rot. Bonds7

About 2-(3-hydroxypropylamino)-3,5-dinitrobenzoic acid

2-(3-hydroxypropylamino)-3,5-dinitrobenzoic acid (PubChem CID 2834890) has the molecular formula C10H11N3O7 and a molecular weight of 285.21 g/mol. Its IUPAC name is 2-(3-hydroxypropylamino)-3,5-dinitrobenzoic acid.

Molecular Properties

Compound Name2-(3-hydroxypropylamino)-3,5-dinitrobenzoic acid
PubChem CID2834890
Molecular FormulaC10H11N3O7
Molecular Weight285.21 g/mol
Exact Mass285.06
IUPAC Name2-(3-hydroxypropylamino)-3,5-dinitrobenzoic acid
SMILESO=C(O)c1cc([N+](=O)[O-])cc([N+](=O)[O-])c1NCCCO
InChIInChI=1S/C10H11N3O7/c14-3-1-2-11-9-7(10(15)16)4-6(12(17)18)5-8(9)13(19)20/h4-5,11,14H,1-3H2,(H,15,16)
InChIKeyFSZZLFBJCHDNJW-UHFFFAOYSA-N
XLogP1.00
TPSA155.84 Ų
H-Bond Donors3
H-Bond Acceptors7
Rotatable Bonds7
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500285.21
LogP ≤ 51.00
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 107

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

2-(5-carboxypentylamino)-3,5-dinitrobenzoic acid
CID 3111363
3-chloro-2-(3-hydroxypropylamino)-5-nitrobenzoic acid
CID 107190606
3-chloro-5-nitro-2-(4,4,4-trifluorobutylamino)benzoic acid
CID 107191041
3,5-dinitro-2-(pyridin-3-ylmethylamino)benzoic acid
CID 2838912
4-[2-[(4-chlorophenyl)carbamoyl]-4,6-dinitroanilino]butanoic acid
CID 3718967
2-hydroxy-3,5-dinitrobenzoic acid
CID 11873
2-(2,4-dinitro-6-phenylanilino)ethanol
CID 156539237
2-(5-hydroxypentylamino)-4-nitrobenzoic acid
CID 107317971
2-(4-ethylanilino)-3,5-dinitrobenzoic acid
CID 132591570
2-[2-(dicyanomethylidene)hydrazinyl]-3,5-dinitrobenzoic acid
CID 169341705
2-chloro-N-(4-hydroxybutyl)-3,5-dinitrobenzamide
CID 86048453
2-(4-hydroxybutylamino)-5-nitropyridine-4-carboxylic acid
CID 114089930

Frequently Asked Questions

What is the IUPAC name of 2-(3-hydroxypropylamino)-3,5-dinitrobenzoic acid?
The IUPAC name of 2-(3-hydroxypropylamino)-3,5-dinitrobenzoic acid (CID 2834890) is 2-(3-hydroxypropylamino)-3,5-dinitrobenzoic acid.
What is the SMILES notation for 2-(3-hydroxypropylamino)-3,5-dinitrobenzoic acid?
The canonical SMILES for 2-(3-hydroxypropylamino)-3,5-dinitrobenzoic acid is O=C(O)c1cc([N+](=O)[O-])cc([N+](=O)[O-])c1NCCCO.
What is the InChIKey of 2-(3-hydroxypropylamino)-3,5-dinitrobenzoic acid?
The InChIKey is FSZZLFBJCHDNJW-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H11N3O7/c14-3-1-2-11-9-7(10(15)16)4-6(12(17)18)5-8(9)13(19)20/h4-5,11,14H,1-3H2,(H,15,16).
What are the key properties of 2-(3-hydroxypropylamino)-3,5-dinitrobenzoic acid?
2-(3-hydroxypropylamino)-3,5-dinitrobenzoic acid has a molecular weight of 285.21 g/mol, XLogP of 1.00, 7 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(3-hydroxypropylamino)-3,5-dinitrobenzoic acid is sourced from PubChem (CID 2834890), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).