N'-(3-methoxybenzoyl)-2-(5-nitrofuran-2-yl)-3H-benzimidazole-5-carbohydrazide

C20H15N5O6 — CID 53322958

IUPACN'-(3-methoxybenzoyl)-2-(5-nitrofuran-2-yl)-3H-benzimidazole-5-carbohydrazide
SMILESCOc1cccc(C(=O)NNC(=O)c2ccc3nc(-c4ccc([N+](=O)[O-])o4)[nH]c3c2)c1
InChIInChI=1S/C20H15N5O6/c1-30-13-4-2-3-11(9-13)19(26)23-24-20(27)12-5-6-14-15(10-12)22-18(21-14)16-7-8-17(31-16)25(28)29/h2-10H,1H3,(H,21,22)(H,23,26)(H,24,27)
InChIKeyVPYPZRZQAVQPLA-UHFFFAOYSA-N
MW421.37 g/mol
LogP2.81
Rot. Bonds5

About N'-(3-methoxybenzoyl)-2-(5-nitrofuran-2-yl)-3H-benzimidazole-5-carbohydrazide

N'-(3-methoxybenzoyl)-2-(5-nitrofuran-2-yl)-3H-benzimidazole-5-carbohydrazide (PubChem CID 53322958) has the molecular formula C20H15N5O6 and a molecular weight of 421.37 g/mol. Its IUPAC name is N'-(3-methoxybenzoyl)-2-(5-nitrofuran-2-yl)-3H-benzimidazole-5-carbohydrazide.

Molecular Properties

Compound NameN'-(3-methoxybenzoyl)-2-(5-nitrofuran-2-yl)-3H-benzimidazole-5-carbohydrazide
PubChem CID53322958
Molecular FormulaC20H15N5O6
Molecular Weight421.37 g/mol
Exact Mass421.10
IUPAC NameN'-(3-methoxybenzoyl)-2-(5-nitrofuran-2-yl)-3H-benzimidazole-5-carbohydrazide
SMILESCOc1cccc(C(=O)NNC(=O)c2ccc3nc(-c4ccc([N+](=O)[O-])o4)[nH]c3c2)c1
InChIInChI=1S/C20H15N5O6/c1-30-13-4-2-3-11(9-13)19(26)23-24-20(27)12-5-6-14-15(10-12)22-18(21-14)16-7-8-17(31-16)25(28)29/h2-10H,1H3,(H,21,22)(H,23,26)(H,24,27)
InChIKeyVPYPZRZQAVQPLA-UHFFFAOYSA-N
XLogP2.81
TPSA152.39 Ų
H-Bond Donors3
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500421.37
LogP ≤ 52.81
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 107

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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Frequently Asked Questions

What is the IUPAC name of N'-(3-methoxybenzoyl)-2-(5-nitrofuran-2-yl)-3H-benzimidazole-5-carbohydrazide?
The IUPAC name of N'-(3-methoxybenzoyl)-2-(5-nitrofuran-2-yl)-3H-benzimidazole-5-carbohydrazide (CID 53322958) is N'-(3-methoxybenzoyl)-2-(5-nitrofuran-2-yl)-3H-benzimidazole-5-carbohydrazide.
What is the SMILES notation for N'-(3-methoxybenzoyl)-2-(5-nitrofuran-2-yl)-3H-benzimidazole-5-carbohydrazide?
The canonical SMILES for N'-(3-methoxybenzoyl)-2-(5-nitrofuran-2-yl)-3H-benzimidazole-5-carbohydrazide is COc1cccc(C(=O)NNC(=O)c2ccc3nc(-c4ccc([N+](=O)[O-])o4)[nH]c3c2)c1.
What is the InChIKey of N'-(3-methoxybenzoyl)-2-(5-nitrofuran-2-yl)-3H-benzimidazole-5-carbohydrazide?
The InChIKey is VPYPZRZQAVQPLA-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H15N5O6/c1-30-13-4-2-3-11(9-13)19(26)23-24-20(27)12-5-6-14-15(10-12)22-18(21-14)16-7-8-17(31-16)25(28)29/h2-10H,1H3,(H,21,22)(H,23,26)(H,24,27).
What are the key properties of N'-(3-methoxybenzoyl)-2-(5-nitrofuran-2-yl)-3H-benzimidazole-5-carbohydrazide?
N'-(3-methoxybenzoyl)-2-(5-nitrofuran-2-yl)-3H-benzimidazole-5-carbohydrazide has a molecular weight of 421.37 g/mol, XLogP of 2.81, 5 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for N'-(3-methoxybenzoyl)-2-(5-nitrofuran-2-yl)-3H-benzimidazole-5-carbohydrazide is sourced from PubChem (CID 53322958), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).