(2S)-2-[(6-nitro-1H-benzimidazol-2-yl)amino]hexanoic acid

C13H16N4O4 — CID 122062755

IUPAC(2S)-2-[(6-nitro-1H-benzimidazol-2-yl)amino]hexanoic acid
SMILESCCCC[C@H](Nc1nc2ccc([N+](=O)[O-])cc2[nH]1)C(=O)O
InChIInChI=1S/C13H16N4O4/c1-2-3-4-10(12(18)19)15-13-14-9-6-5-8(17(20)21)7-11(9)16-13/h5-7,10H,2-4H2,1H3,(H,18,19)(H2,14,15,16)/t10-/m0/s1
InChIKeyZBCGITPHKJYTPJ-JTQLQIEISA-N
MW292.30 g/mol
LogP2.53
Rot. Bonds7

About (2S)-2-[(6-nitro-1H-benzimidazol-2-yl)amino]hexanoic acid

(2S)-2-[(6-nitro-1H-benzimidazol-2-yl)amino]hexanoic acid (PubChem CID 122062755) has the molecular formula C13H16N4O4 and a molecular weight of 292.30 g/mol. Its IUPAC name is (2S)-2-[(6-nitro-1H-benzimidazol-2-yl)amino]hexanoic acid.

Molecular Properties

Compound Name(2S)-2-[(6-nitro-1H-benzimidazol-2-yl)amino]hexanoic acid
PubChem CID122062755
Molecular FormulaC13H16N4O4
Molecular Weight292.30 g/mol
Exact Mass292.12
IUPAC Name(2S)-2-[(6-nitro-1H-benzimidazol-2-yl)amino]hexanoic acid
SMILESCCCC[C@H](Nc1nc2ccc([N+](=O)[O-])cc2[nH]1)C(=O)O
InChIInChI=1S/C13H16N4O4/c1-2-3-4-10(12(18)19)15-13-14-9-6-5-8(17(20)21)7-11(9)16-13/h5-7,10H,2-4H2,1H3,(H,18,19)(H2,14,15,16)/t10-/m0/s1
InChIKeyZBCGITPHKJYTPJ-JTQLQIEISA-N
XLogP2.53
TPSA121.15 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500292.30
LogP ≤ 52.53
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

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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Related Compounds

6-nitro-N-octan-4-yl-1H-benzimidazol-2-amine
CID 106026432
(2S)-2-[[2-(4-nitrophenyl)acetyl]amino]hexanoic acid
CID 107143905
6-nitro-2-undecyl-1H-benzimidazole
CID 163965028
2-methyl-1-[(6-nitro-1H-benzimidazol-2-yl)amino]pentan-2-ol
CID 107094506
(2S)-2-[(3-nitrophenyl)carbamoylamino]hexanoic acid
CID 107144866
2-(2,6-dichloro-4-nitroanilino)hexanoic acid
CID 106891093
(2S)-2-[[2-(4-nitrophenyl)sulfanylacetyl]amino]hexanoic acid
CID 120614559
(2S)-2-[[2-(3-nitrophenoxy)acetyl]amino]hexanoic acid
CID 120615208
1-(6-nitro-1H-benzimidazol-2-yl)ethyl hexadecanoate
CID 141392972
6-nitro-N-(2,3,3-trimethylbutyl)-1H-benzimidazol-2-amine
CID 83144546
(2S)-2-[(3-bromo-5-nitro-2-pyridinyl)amino]hexanoic acid
CID 122062843
4-methyl-1-[(6-nitro-1H-benzimidazol-2-yl)amino]pentan-2-ol
CID 107094499

Frequently Asked Questions

What is the IUPAC name of (2S)-2-[(6-nitro-1H-benzimidazol-2-yl)amino]hexanoic acid?
The IUPAC name of (2S)-2-[(6-nitro-1H-benzimidazol-2-yl)amino]hexanoic acid (CID 122062755) is (2S)-2-[(6-nitro-1H-benzimidazol-2-yl)amino]hexanoic acid.
What is the SMILES notation for (2S)-2-[(6-nitro-1H-benzimidazol-2-yl)amino]hexanoic acid?
The canonical SMILES for (2S)-2-[(6-nitro-1H-benzimidazol-2-yl)amino]hexanoic acid is CCCC[C@H](Nc1nc2ccc([N+](=O)[O-])cc2[nH]1)C(=O)O.
What is the InChIKey of (2S)-2-[(6-nitro-1H-benzimidazol-2-yl)amino]hexanoic acid?
The InChIKey is ZBCGITPHKJYTPJ-JTQLQIEISA-N. The full InChI is InChI=1S/C13H16N4O4/c1-2-3-4-10(12(18)19)15-13-14-9-6-5-8(17(20)21)7-11(9)16-13/h5-7,10H,2-4H2,1H3,(H,18,19)(H2,14,15,16)/t10-/m0/s1.
What are the key properties of (2S)-2-[(6-nitro-1H-benzimidazol-2-yl)amino]hexanoic acid?
(2S)-2-[(6-nitro-1H-benzimidazol-2-yl)amino]hexanoic acid has a molecular weight of 292.30 g/mol, XLogP of 2.53, 7 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-2-[(6-nitro-1H-benzimidazol-2-yl)amino]hexanoic acid is sourced from PubChem (CID 122062755), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).