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

C13H15N3O8 — CID 3111363

IUPAC2-(5-carboxypentylamino)-3,5-dinitrobenzoic acid
SMILESO=C(O)CCCCCNc1c(C(=O)O)cc([N+](=O)[O-])cc1[N+](=O)[O-]
InChIInChI=1S/C13H15N3O8/c17-11(18)4-2-1-3-5-14-12-9(13(19)20)6-8(15(21)22)7-10(12)16(23)24/h6-7,14H,1-5H2,(H,17,18)(H,19,20)
InChIKeyJXLBXXNYFYKGHN-UHFFFAOYSA-N
MW341.28 g/mol
LogP2.26
Rot. Bonds10

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

2-(5-carboxypentylamino)-3,5-dinitrobenzoic acid (PubChem CID 3111363) has the molecular formula C13H15N3O8 and a molecular weight of 341.28 g/mol. Its IUPAC name is 2-(5-carboxypentylamino)-3,5-dinitrobenzoic acid.

Molecular Properties

Compound Name2-(5-carboxypentylamino)-3,5-dinitrobenzoic acid
PubChem CID3111363
Molecular FormulaC13H15N3O8
Molecular Weight341.28 g/mol
Exact Mass341.09
IUPAC Name2-(5-carboxypentylamino)-3,5-dinitrobenzoic acid
SMILESO=C(O)CCCCCNc1c(C(=O)O)cc([N+](=O)[O-])cc1[N+](=O)[O-]
InChIInChI=1S/C13H15N3O8/c17-11(18)4-2-1-3-5-14-12-9(13(19)20)6-8(15(21)22)7-10(12)16(23)24/h6-7,14H,1-5H2,(H,17,18)(H,19,20)
InChIKeyJXLBXXNYFYKGHN-UHFFFAOYSA-N
XLogP2.26
TPSA172.91 Ų
H-Bond Donors3
H-Bond Acceptors7
Rotatable Bonds10
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500341.28
LogP ≤ 52.26
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-(3-hydroxypropylamino)-3,5-dinitrobenzoic acid
CID 2834890
4-[2-[(4-chlorophenyl)carbamoyl]-4,6-dinitroanilino]butanoic acid
CID 3718967
6-[(2,4-dinitronaphthalen-1-yl)amino]hexanoic acid
CID 3097286
3-chloro-2-(3-hydroxypropylamino)-5-nitrobenzoic acid
CID 107190606
6-(4-nitroanilino)hexanoic acid
CID 15992782
6-(2-chloro-6-nitroanilino)hexanoic acid
CID 17174843
5-(4-nitroanilino)pentanoic acid
CID 28972234
5-(5-fluoro-2-nitroanilino)pentanoic acid
CID 18695414
3-chloro-5-nitro-2-(4,4,4-trifluorobutylamino)benzoic acid
CID 107191041
3,5-dinitro-2-(pyridin-3-ylmethylamino)benzoic acid
CID 2838912
2-[2-(dicyanomethylidene)hydrazinyl]-3,5-dinitrobenzoic acid
CID 169341705
3-nitro-2-(octylamino)benzoic acid
CID 115932549

Frequently Asked Questions

What is the IUPAC name of 2-(5-carboxypentylamino)-3,5-dinitrobenzoic acid?
The IUPAC name of 2-(5-carboxypentylamino)-3,5-dinitrobenzoic acid (CID 3111363) is 2-(5-carboxypentylamino)-3,5-dinitrobenzoic acid.
What is the SMILES notation for 2-(5-carboxypentylamino)-3,5-dinitrobenzoic acid?
The canonical SMILES for 2-(5-carboxypentylamino)-3,5-dinitrobenzoic acid is O=C(O)CCCCCNc1c(C(=O)O)cc([N+](=O)[O-])cc1[N+](=O)[O-].
What is the InChIKey of 2-(5-carboxypentylamino)-3,5-dinitrobenzoic acid?
The InChIKey is JXLBXXNYFYKGHN-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H15N3O8/c17-11(18)4-2-1-3-5-14-12-9(13(19)20)6-8(15(21)22)7-10(12)16(23)24/h6-7,14H,1-5H2,(H,17,18)(H,19,20).
What are the key properties of 2-(5-carboxypentylamino)-3,5-dinitrobenzoic acid?
2-(5-carboxypentylamino)-3,5-dinitrobenzoic acid has a molecular weight of 341.28 g/mol, XLogP of 2.26, 10 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(5-carboxypentylamino)-3,5-dinitrobenzoic acid is sourced from PubChem (CID 3111363), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).