dimethyl (E)-2-[4-(6-nitro-1H-benzimidazol-2-yl)anilino]but-2-enedioate

C19H16N4O6 — CID 168568283

IUPACdimethyl (E)-2-[4-(6-nitro-1H-benzimidazol-2-yl)anilino]but-2-enedioate
SMILESCOC(=O)/C=C(/Nc1ccc(-c2nc3ccc([N+](=O)[O-])cc3[nH]2)cc1)C(=O)OC
InChIInChI=1S/C19H16N4O6/c1-28-17(24)10-16(19(25)29-2)20-12-5-3-11(4-6-12)18-21-14-8-7-13(23(26)27)9-15(14)22-18/h3-10,20H,1-2H3,(H,21,22)/b16-10+
InChIKeyVLCUTMGKAMVHTF-MHWRWJLKSA-N
MW396.36 g/mol
LogP2.78
Rot. Bonds6

About dimethyl (E)-2-[4-(6-nitro-1H-benzimidazol-2-yl)anilino]but-2-enedioate

dimethyl (E)-2-[4-(6-nitro-1H-benzimidazol-2-yl)anilino]but-2-enedioate (PubChem CID 168568283) has the molecular formula C19H16N4O6 and a molecular weight of 396.36 g/mol. Its IUPAC name is dimethyl (E)-2-[4-(6-nitro-1H-benzimidazol-2-yl)anilino]but-2-enedioate.

Molecular Properties

Compound Namedimethyl (E)-2-[4-(6-nitro-1H-benzimidazol-2-yl)anilino]but-2-enedioate
PubChem CID168568283
Molecular FormulaC19H16N4O6
Molecular Weight396.36 g/mol
Exact Mass396.11
IUPAC Namedimethyl (E)-2-[4-(6-nitro-1H-benzimidazol-2-yl)anilino]but-2-enedioate
SMILESCOC(=O)/C=C(/Nc1ccc(-c2nc3ccc([N+](=O)[O-])cc3[nH]2)cc1)C(=O)OC
InChIInChI=1S/C19H16N4O6/c1-28-17(24)10-16(19(25)29-2)20-12-5-3-11(4-6-12)18-21-14-8-7-13(23(26)27)9-15(14)22-18/h3-10,20H,1-2H3,(H,21,22)/b16-10+
InChIKeyVLCUTMGKAMVHTF-MHWRWJLKSA-N
XLogP2.78
TPSA136.45 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds6
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500396.36
LogP ≤ 52.78
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Michael_acceptor_1', '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

4-nitro-N-[4-(6-nitro-1H-benzimidazol-2-yl)phenyl]benzamide
CID 3113823
dimethyl (E)-2-[[2-(5-bromo-3-pyridinyl)-3H-benzimidazol-5-yl]amino]but-2-enedioate
CID 168567808
2-[[4-(6-nitro-1H-benzimidazol-2-yl)anilino]methylidene]propanedinitrile
CID 168544116
dimethyl (E)-2-[3-(1H-benzimidazol-2-yl)anilino]but-2-enedioate
CID 168568180
N-[4-(6-nitro-1H-benzimidazol-2-yl)phenyl]pyridin-4-amine
CID 157043965
N-hydroperoxy-2-(4-nitrophenyl)-3H-benzimidazol-5-amine
CID 20806553
2-[2-methoxy-4-(6-nitro-1H-benzimidazol-2-yl)phenoxy]acetohydrazide
CID 166593690
6-methoxy-2-(4-nitrophenyl)-1H-benzimidazole
CID 10563883
2-(4-ethoxyphenyl)-6-nitro-1H-benzimidazole
CID 110539368
2-methyl-4-(6-nitro-1H-benzimidazol-2-yl)aniline
CID 91686918
2-(4-nitrophenyl)-3H-benzimidazole-5-carboxylic acid
CID 10612945
2-[[(E)-1,4-dimethoxy-1,4-dioxobut-2-en-2-yl]amino]-5-nitrobenzoic acid
CID 168566950

Frequently Asked Questions

What is the IUPAC name of dimethyl (E)-2-[4-(6-nitro-1H-benzimidazol-2-yl)anilino]but-2-enedioate?
The IUPAC name of dimethyl (E)-2-[4-(6-nitro-1H-benzimidazol-2-yl)anilino]but-2-enedioate (CID 168568283) is dimethyl (E)-2-[4-(6-nitro-1H-benzimidazol-2-yl)anilino]but-2-enedioate.
What is the SMILES notation for dimethyl (E)-2-[4-(6-nitro-1H-benzimidazol-2-yl)anilino]but-2-enedioate?
The canonical SMILES for dimethyl (E)-2-[4-(6-nitro-1H-benzimidazol-2-yl)anilino]but-2-enedioate is COC(=O)/C=C(/Nc1ccc(-c2nc3ccc([N+](=O)[O-])cc3[nH]2)cc1)C(=O)OC.
What is the InChIKey of dimethyl (E)-2-[4-(6-nitro-1H-benzimidazol-2-yl)anilino]but-2-enedioate?
The InChIKey is VLCUTMGKAMVHTF-MHWRWJLKSA-N. The full InChI is InChI=1S/C19H16N4O6/c1-28-17(24)10-16(19(25)29-2)20-12-5-3-11(4-6-12)18-21-14-8-7-13(23(26)27)9-15(14)22-18/h3-10,20H,1-2H3,(H,21,22)/b16-10+.
What are the key properties of dimethyl (E)-2-[4-(6-nitro-1H-benzimidazol-2-yl)anilino]but-2-enedioate?
dimethyl (E)-2-[4-(6-nitro-1H-benzimidazol-2-yl)anilino]but-2-enedioate has a molecular weight of 396.36 g/mol, XLogP of 2.78, 6 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for dimethyl (E)-2-[4-(6-nitro-1H-benzimidazol-2-yl)anilino]but-2-enedioate is sourced from PubChem (CID 168568283), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).