2-[2-(1H-benzimidazol-2-yl)-6-methoxy-4-nitrophenoxy]acetic acid

C16H13N3O6 — CID 168554565

IUPAC2-[2-(1H-benzimidazol-2-yl)-6-methoxy-4-nitrophenoxy]acetic acid
SMILESCOc1cc([N+](=O)[O-])cc(-c2nc3ccccc3[nH]2)c1OCC(=O)O
InChIInChI=1S/C16H13N3O6/c1-24-13-7-9(19(22)23)6-10(15(13)25-8-14(20)21)16-17-11-4-2-3-5-12(11)18-16/h2-7H,8H2,1H3,(H,17,18)(H,20,21)
InChIKeyLNVICWOYEGAXJH-UHFFFAOYSA-N
MW343.30 g/mol
LogP2.61
Rot. Bonds6

About 2-[2-(1H-benzimidazol-2-yl)-6-methoxy-4-nitrophenoxy]acetic acid

2-[2-(1H-benzimidazol-2-yl)-6-methoxy-4-nitrophenoxy]acetic acid (PubChem CID 168554565) has the molecular formula C16H13N3O6 and a molecular weight of 343.30 g/mol. Its IUPAC name is 2-[2-(1H-benzimidazol-2-yl)-6-methoxy-4-nitrophenoxy]acetic acid.

Molecular Properties

Compound Name2-[2-(1H-benzimidazol-2-yl)-6-methoxy-4-nitrophenoxy]acetic acid
PubChem CID168554565
Molecular FormulaC16H13N3O6
Molecular Weight343.30 g/mol
Exact Mass343.08
IUPAC Name2-[2-(1H-benzimidazol-2-yl)-6-methoxy-4-nitrophenoxy]acetic acid
SMILESCOc1cc([N+](=O)[O-])cc(-c2nc3ccccc3[nH]2)c1OCC(=O)O
InChIInChI=1S/C16H13N3O6/c1-24-13-7-9(19(22)23)6-10(15(13)25-8-14(20)21)16-17-11-4-2-3-5-12(11)18-16/h2-7H,8H2,1H3,(H,17,18)(H,20,21)
InChIKeyLNVICWOYEGAXJH-UHFFFAOYSA-N
XLogP2.61
TPSA127.58 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500343.30
LogP ≤ 52.61
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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

2-[4-chloro-2-methoxy-6-(4-oxo-3H-quinazolin-2-yl)phenoxy]acetic acid
CID 168552022
2-(4,5-dimethoxy-2-nitrophenyl)-1H-benzimidazole
CID 671086
2-[2-[4,5-bis(methoxycarbonyl)-1-phenylpyrazol-3-yl]-6-methoxy-4-nitrophenoxy]acetic acid
CID 169388800
2-amino-4-[2-(carboxymethoxy)-3-methoxy-5-nitrophenyl]-6-oxo-1H-pyridine-3,5-dicarboxylic acid
CID 169406508
3-(1H-benzimidazol-2-yl)-4-methoxybenzoic acid
CID 168554913
2-(2-bromo-5,6-dimethoxy-3-nitrophenyl)-1H-benzimidazole
CID 168554064
methyl 2-[4-(1H-benzimidazol-2-yl)-2-bromo-6-methoxyphenoxy]acetate
CID 168555121
2-[4-(1H-benzimidazol-2-yl)-2-bromo-6-methoxyphenoxy]acetamide
CID 168555021
methyl 2-[4-(1H-benzimidazol-2-yl)-2-iodo-6-methoxyphenoxy]acetate
CID 168555138
2-[2-(2-amino-3,5-dicyano-6-oxo-1H-pyridin-4-yl)-6-methoxy-4-nitrophenoxy]acetic acid
CID 169394528
2-(3,5-dimethoxy-4-phenylmethoxyphenyl)-1H-benzimidazole
CID 110535118
N-[5-(1H-benzimidazol-2-yl)-2-methoxyphenyl]-4-nitrobenzamide
CID 17093079

Frequently Asked Questions

What is the IUPAC name of 2-[2-(1H-benzimidazol-2-yl)-6-methoxy-4-nitrophenoxy]acetic acid?
The IUPAC name of 2-[2-(1H-benzimidazol-2-yl)-6-methoxy-4-nitrophenoxy]acetic acid (CID 168554565) is 2-[2-(1H-benzimidazol-2-yl)-6-methoxy-4-nitrophenoxy]acetic acid.
What is the SMILES notation for 2-[2-(1H-benzimidazol-2-yl)-6-methoxy-4-nitrophenoxy]acetic acid?
The canonical SMILES for 2-[2-(1H-benzimidazol-2-yl)-6-methoxy-4-nitrophenoxy]acetic acid is COc1cc([N+](=O)[O-])cc(-c2nc3ccccc3[nH]2)c1OCC(=O)O.
What is the InChIKey of 2-[2-(1H-benzimidazol-2-yl)-6-methoxy-4-nitrophenoxy]acetic acid?
The InChIKey is LNVICWOYEGAXJH-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H13N3O6/c1-24-13-7-9(19(22)23)6-10(15(13)25-8-14(20)21)16-17-11-4-2-3-5-12(11)18-16/h2-7H,8H2,1H3,(H,17,18)(H,20,21).
What are the key properties of 2-[2-(1H-benzimidazol-2-yl)-6-methoxy-4-nitrophenoxy]acetic acid?
2-[2-(1H-benzimidazol-2-yl)-6-methoxy-4-nitrophenoxy]acetic acid has a molecular weight of 343.30 g/mol, XLogP of 2.61, 6 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[2-(1H-benzimidazol-2-yl)-6-methoxy-4-nitrophenoxy]acetic acid is sourced from PubChem (CID 168554565), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).