2-[(1-carboxy-3-nitrobutyl)diazenyl]-4-nitropentanoic acid

C10H16N4O8 — CID 23360966

IUPAC2-[(1-carboxy-3-nitrobutyl)diazenyl]-4-nitropentanoic acid
SMILESCC(CC(/N=N/C(CC(C)[N+](=O)[O-])C(=O)O)C(=O)O)[N+](=O)[O-]
InChIInChI=1S/C10H16N4O8/c1-5(13(19)20)3-7(9(15)16)11-12-8(10(17)18)4-6(2)14(21)22/h5-8H,3-4H2,1-2H3,(H,15,16)(H,17,18)/b12-11+
InChIKeyJEBUMNGCGFZKCS-VAWYXSNFSA-N
MW320.26 g/mol
LogP0.46
Rot. Bonds10

About 2-[(1-carboxy-3-nitrobutyl)diazenyl]-4-nitropentanoic acid

2-[(1-carboxy-3-nitrobutyl)diazenyl]-4-nitropentanoic acid (PubChem CID 23360966) has the molecular formula C10H16N4O8 and a molecular weight of 320.26 g/mol. Its IUPAC name is 2-[(1-carboxy-3-nitrobutyl)diazenyl]-4-nitropentanoic acid.

Molecular Properties

Compound Name2-[(1-carboxy-3-nitrobutyl)diazenyl]-4-nitropentanoic acid
PubChem CID23360966
Molecular FormulaC10H16N4O8
Molecular Weight320.26 g/mol
Exact Mass320.10
IUPAC Name2-[(1-carboxy-3-nitrobutyl)diazenyl]-4-nitropentanoic acid
SMILESCC(CC(/N=N/C(CC(C)[N+](=O)[O-])C(=O)O)C(=O)O)[N+](=O)[O-]
InChIInChI=1S/C10H16N4O8/c1-5(13(19)20)3-7(9(15)16)11-12-8(10(17)18)4-6(2)14(21)22/h5-8H,3-4H2,1-2H3,(H,15,16)(H,17,18)/b12-11+
InChIKeyJEBUMNGCGFZKCS-VAWYXSNFSA-N
XLogP0.46
TPSA185.60 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds10
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500320.26
LogP ≤ 50.46
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'azo_A(324)', 'substructure': 'N/A'}, {'alert_name': 'diazo_group', '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

methyl (2S,4S)-2-(benzhydrylideneamino)-4-nitropentanoate
CID 102216090
(NE)-N-(4-nitropentan-2-ylidene)hydroxylamine
CID 15311027
2-hydroxy-3-nitrobutanoic acid
CID 55299089
[(1S)-1-carboxy-3-methylbutyl]azanium nitrate
CID 139067720
4-nitro-2-(2-nitropropyl)pentanal
CID 173131269
4-nitropentane-1,2-diamine
CID 57128003
(2S,4S)-2-hydroxy-4-methyl-5-nitropentanoic acid
CID 11095181
2-chloro-3-methyl-4-nitropentanoic acid
CID 88654606
2-methylpropanoic acid;2-nitroethane-1,1,1-triol
CID 174862802
2-hydroxy-2-nitroacetic acid
CID 57258933
2-(4-methyl-2-nitropentan-2-yl)propanedioic acid
CID 140808109
2-(2-methyl-3-nitrobutyl)butanedioic acid
CID 88894298

Frequently Asked Questions

What is the IUPAC name of 2-[(1-carboxy-3-nitrobutyl)diazenyl]-4-nitropentanoic acid?
The IUPAC name of 2-[(1-carboxy-3-nitrobutyl)diazenyl]-4-nitropentanoic acid (CID 23360966) is 2-[(1-carboxy-3-nitrobutyl)diazenyl]-4-nitropentanoic acid.
What is the SMILES notation for 2-[(1-carboxy-3-nitrobutyl)diazenyl]-4-nitropentanoic acid?
The canonical SMILES for 2-[(1-carboxy-3-nitrobutyl)diazenyl]-4-nitropentanoic acid is CC(CC(/N=N/C(CC(C)[N+](=O)[O-])C(=O)O)C(=O)O)[N+](=O)[O-].
What is the InChIKey of 2-[(1-carboxy-3-nitrobutyl)diazenyl]-4-nitropentanoic acid?
The InChIKey is JEBUMNGCGFZKCS-VAWYXSNFSA-N. The full InChI is InChI=1S/C10H16N4O8/c1-5(13(19)20)3-7(9(15)16)11-12-8(10(17)18)4-6(2)14(21)22/h5-8H,3-4H2,1-2H3,(H,15,16)(H,17,18)/b12-11+.
What are the key properties of 2-[(1-carboxy-3-nitrobutyl)diazenyl]-4-nitropentanoic acid?
2-[(1-carboxy-3-nitrobutyl)diazenyl]-4-nitropentanoic acid has a molecular weight of 320.26 g/mol, XLogP of 0.46, 10 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(1-carboxy-3-nitrobutyl)diazenyl]-4-nitropentanoic acid is sourced from PubChem (CID 23360966), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).