methyl 6-amino-1H-benzimidazole-4-carboxylate;methyl 6-nitro-1H-benzimidazole-4-carboxylate

C18H16N6O6 — CID 158744811

IUPACmethyl 6-amino-1H-benzimidazole-4-carboxylate;methyl 6-nitro-1H-benzimidazole-4-carboxylate
SMILESCOC(=O)c1cc(N)cc2[nH]cnc12.COC(=O)c1cc([N+](=O)[O-])cc2[nH]cnc12
InChIInChI=1S/C9H7N3O4.C9H9N3O2/c1-16-9(13)6-2-5(12(14)15)3-7-8(6)11-4-10-7;1-14-9(13)6-2-5(10)3-7-8(6)12-4-11-7/h2-4H,1H3,(H,10,11);2-4H,10H2,1H3,(H,11,12)
InChIKeyIMTFSGZVRACIOT-UHFFFAOYSA-N
MW412.36 g/mol
LogP2.19
Rot. Bonds3

About methyl 6-amino-1H-benzimidazole-4-carboxylate;methyl 6-nitro-1H-benzimidazole-4-carboxylate

methyl 6-amino-1H-benzimidazole-4-carboxylate;methyl 6-nitro-1H-benzimidazole-4-carboxylate (PubChem CID 158744811) has the molecular formula C18H16N6O6 and a molecular weight of 412.36 g/mol. Its IUPAC name is methyl 6-amino-1H-benzimidazole-4-carboxylate;methyl 6-nitro-1H-benzimidazole-4-carboxylate.

Molecular Properties

Compound Namemethyl 6-amino-1H-benzimidazole-4-carboxylate;methyl 6-nitro-1H-benzimidazole-4-carboxylate
PubChem CID158744811
Molecular FormulaC18H16N6O6
Molecular Weight412.36 g/mol
Exact Mass412.11
IUPAC Namemethyl 6-amino-1H-benzimidazole-4-carboxylate;methyl 6-nitro-1H-benzimidazole-4-carboxylate
SMILESCOC(=O)c1cc(N)cc2[nH]cnc12.COC(=O)c1cc([N+](=O)[O-])cc2[nH]cnc12
InChIInChI=1S/C9H7N3O4.C9H9N3O2/c1-16-9(13)6-2-5(12(14)15)3-7-8(6)11-4-10-7;1-14-9(13)6-2-5(10)3-7-8(6)12-4-11-7/h2-4H,1H3,(H,10,11);2-4H,10H2,1H3,(H,11,12)
InChIKeyIMTFSGZVRACIOT-UHFFFAOYSA-N
XLogP2.19
TPSA179.12 Ų
H-Bond Donors3
H-Bond Acceptors9
Rotatable Bonds3
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500412.36
LogP ≤ 52.19
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 109

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'aniline', 'substructure': 'N/A'}, {'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of methyl 6-amino-1H-benzimidazole-4-carboxylate;methyl 6-nitro-1H-benzimidazole-4-carboxylate?
The IUPAC name of methyl 6-amino-1H-benzimidazole-4-carboxylate;methyl 6-nitro-1H-benzimidazole-4-carboxylate (CID 158744811) is methyl 6-amino-1H-benzimidazole-4-carboxylate;methyl 6-nitro-1H-benzimidazole-4-carboxylate.
What is the SMILES notation for methyl 6-amino-1H-benzimidazole-4-carboxylate;methyl 6-nitro-1H-benzimidazole-4-carboxylate?
The canonical SMILES for methyl 6-amino-1H-benzimidazole-4-carboxylate;methyl 6-nitro-1H-benzimidazole-4-carboxylate is COC(=O)c1cc(N)cc2[nH]cnc12.COC(=O)c1cc([N+](=O)[O-])cc2[nH]cnc12.
What is the InChIKey of methyl 6-amino-1H-benzimidazole-4-carboxylate;methyl 6-nitro-1H-benzimidazole-4-carboxylate?
The InChIKey is IMTFSGZVRACIOT-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H7N3O4.C9H9N3O2/c1-16-9(13)6-2-5(12(14)15)3-7-8(6)11-4-10-7;1-14-9(13)6-2-5(10)3-7-8(6)12-4-11-7/h2-4H,1H3,(H,10,11);2-4H,10H2,1H3,(H,11,12).
What are the key properties of methyl 6-amino-1H-benzimidazole-4-carboxylate;methyl 6-nitro-1H-benzimidazole-4-carboxylate?
methyl 6-amino-1H-benzimidazole-4-carboxylate;methyl 6-nitro-1H-benzimidazole-4-carboxylate has a molecular weight of 412.36 g/mol, XLogP of 2.19, 3 rotatable bonds, 3 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 6-amino-1H-benzimidazole-4-carboxylate;methyl 6-nitro-1H-benzimidazole-4-carboxylate is sourced from PubChem (CID 158744811), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).