6-[1-(6-nitro-1H-benzimidazol-2-yl)but-3-enoxy]-6-oxohexanoic acid

C17H19N3O6 — CID 141392969

IUPAC6-[1-(6-nitro-1H-benzimidazol-2-yl)but-3-enoxy]-6-oxohexanoic acid
SMILESC=CCC(OC(=O)CCCCC(=O)O)c1nc2ccc([N+](=O)[O-])cc2[nH]1
InChIInChI=1S/C17H19N3O6/c1-2-5-14(26-16(23)7-4-3-6-15(21)22)17-18-12-9-8-11(20(24)25)10-13(12)19-17/h2,8-10,14H,1,3-7H2,(H,18,19)(H,21,22)
InChIKeyAEDVSGBKUSJXNY-UHFFFAOYSA-N
MW361.35 g/mol
LogP3.28
Rot. Bonds10

About 6-[1-(6-nitro-1H-benzimidazol-2-yl)but-3-enoxy]-6-oxohexanoic acid

6-[1-(6-nitro-1H-benzimidazol-2-yl)but-3-enoxy]-6-oxohexanoic acid (PubChem CID 141392969) has the molecular formula C17H19N3O6 and a molecular weight of 361.35 g/mol. Its IUPAC name is 6-[1-(6-nitro-1H-benzimidazol-2-yl)but-3-enoxy]-6-oxohexanoic acid.

Molecular Properties

Compound Name6-[1-(6-nitro-1H-benzimidazol-2-yl)but-3-enoxy]-6-oxohexanoic acid
PubChem CID141392969
Molecular FormulaC17H19N3O6
Molecular Weight361.35 g/mol
Exact Mass361.13
IUPAC Name6-[1-(6-nitro-1H-benzimidazol-2-yl)but-3-enoxy]-6-oxohexanoic acid
SMILESC=CCC(OC(=O)CCCCC(=O)O)c1nc2ccc([N+](=O)[O-])cc2[nH]1
InChIInChI=1S/C17H19N3O6/c1-2-5-14(26-16(23)7-4-3-6-15(21)22)17-18-12-9-8-11(20(24)25)10-13(12)19-17/h2,8-10,14H,1,3-7H2,(H,18,19)(H,21,22)
InChIKeyAEDVSGBKUSJXNY-UHFFFAOYSA-N
XLogP3.28
TPSA135.42 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds10
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500361.35
LogP ≤ 53.28
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'isolated_alkene', '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

1-(6-nitro-1H-benzimidazol-2-yl)ethyl hexadecanoate
CID 141392972
4-(6-nitro-1H-benzimidazol-2-yl)butanoic acid
CID 1093223
2-methoxy-N-[1-(6-nitro-1H-benzimidazol-2-yl)ethyl]acetamide
CID 43890057
1-O-methyl 4-O-[(1S)-1-(6-nitro-1H-benzimidazol-2-yl)ethyl] benzene-1,4-dicarboxylate
CID 1079145
(1S)-1-(6-nitro-1H-benzimidazol-2-yl)-2-phenylmethoxyethanamine
CID 59039113
2-(iodomethyl)-6-nitro-1H-benzimidazole
CID 119085279
(6-nitro-1H-benzimidazol-2-yl)methanamine
CID 30159791
CID 145237934
CID 145237934
3-[(Z)-2-hydroxy-2-phenylethenyl]-7-nitro-1H-quinoxalin-2-one
CID 135493783
4-nitro-N-[(6-nitro-1H-benzimidazol-2-yl)-phenylmethyl]benzamide
CID 43890144
N-[1-(6-nitro-1H-benzimidazol-2-yl)ethyl]-2-phenylbutanamide
CID 43890089
2-nitro-N-[1-(6-nitro-1H-benzimidazol-2-yl)ethyl]benzamide
CID 43890079

Frequently Asked Questions

What is the IUPAC name of 6-[1-(6-nitro-1H-benzimidazol-2-yl)but-3-enoxy]-6-oxohexanoic acid?
The IUPAC name of 6-[1-(6-nitro-1H-benzimidazol-2-yl)but-3-enoxy]-6-oxohexanoic acid (CID 141392969) is 6-[1-(6-nitro-1H-benzimidazol-2-yl)but-3-enoxy]-6-oxohexanoic acid.
What is the SMILES notation for 6-[1-(6-nitro-1H-benzimidazol-2-yl)but-3-enoxy]-6-oxohexanoic acid?
The canonical SMILES for 6-[1-(6-nitro-1H-benzimidazol-2-yl)but-3-enoxy]-6-oxohexanoic acid is C=CCC(OC(=O)CCCCC(=O)O)c1nc2ccc([N+](=O)[O-])cc2[nH]1.
What is the InChIKey of 6-[1-(6-nitro-1H-benzimidazol-2-yl)but-3-enoxy]-6-oxohexanoic acid?
The InChIKey is AEDVSGBKUSJXNY-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H19N3O6/c1-2-5-14(26-16(23)7-4-3-6-15(21)22)17-18-12-9-8-11(20(24)25)10-13(12)19-17/h2,8-10,14H,1,3-7H2,(H,18,19)(H,21,22).
What are the key properties of 6-[1-(6-nitro-1H-benzimidazol-2-yl)but-3-enoxy]-6-oxohexanoic acid?
6-[1-(6-nitro-1H-benzimidazol-2-yl)but-3-enoxy]-6-oxohexanoic acid has a molecular weight of 361.35 g/mol, XLogP of 3.28, 10 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 6-[1-(6-nitro-1H-benzimidazol-2-yl)but-3-enoxy]-6-oxohexanoic acid is sourced from PubChem (CID 141392969), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).