N'-(3,4-dimethoxybenzoyl)-2-(5-nitrofuran-2-yl)-3H-benzimidazole-5-carbohydrazide

C21H17N5O7 — CID 53326764

IUPACN'-(3,4-dimethoxybenzoyl)-2-(5-nitrofuran-2-yl)-3H-benzimidazole-5-carbohydrazide
SMILESCOc1ccc(C(=O)NNC(=O)c2ccc3nc(-c4ccc([N+](=O)[O-])o4)[nH]c3c2)cc1OC
InChIInChI=1S/C21H17N5O7/c1-31-15-6-4-12(10-17(15)32-2)21(28)25-24-20(27)11-3-5-13-14(9-11)23-19(22-13)16-7-8-18(33-16)26(29)30/h3-10H,1-2H3,(H,22,23)(H,24,27)(H,25,28)
InChIKeyZJHMBRWCRJCHSV-UHFFFAOYSA-N
MW451.40 g/mol
LogP2.82
Rot. Bonds6

About N'-(3,4-dimethoxybenzoyl)-2-(5-nitrofuran-2-yl)-3H-benzimidazole-5-carbohydrazide

N'-(3,4-dimethoxybenzoyl)-2-(5-nitrofuran-2-yl)-3H-benzimidazole-5-carbohydrazide (PubChem CID 53326764) has the molecular formula C21H17N5O7 and a molecular weight of 451.40 g/mol. Its IUPAC name is N'-(3,4-dimethoxybenzoyl)-2-(5-nitrofuran-2-yl)-3H-benzimidazole-5-carbohydrazide.

Molecular Properties

Compound NameN'-(3,4-dimethoxybenzoyl)-2-(5-nitrofuran-2-yl)-3H-benzimidazole-5-carbohydrazide
PubChem CID53326764
Molecular FormulaC21H17N5O7
Molecular Weight451.40 g/mol
Exact Mass451.11
IUPAC NameN'-(3,4-dimethoxybenzoyl)-2-(5-nitrofuran-2-yl)-3H-benzimidazole-5-carbohydrazide
SMILESCOc1ccc(C(=O)NNC(=O)c2ccc3nc(-c4ccc([N+](=O)[O-])o4)[nH]c3c2)cc1OC
InChIInChI=1S/C21H17N5O7/c1-31-15-6-4-12(10-17(15)32-2)21(28)25-24-20(27)11-3-5-13-14(9-11)23-19(22-13)16-7-8-18(33-16)26(29)30/h3-10H,1-2H3,(H,22,23)(H,24,27)(H,25,28)
InChIKeyZJHMBRWCRJCHSV-UHFFFAOYSA-N
XLogP2.82
TPSA161.62 Ų
H-Bond Donors3
H-Bond Acceptors8
Rotatable Bonds6
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500451.40
LogP ≤ 52.82
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 108

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'-(3,4-dimethoxybenzoyl)-2-(5-nitrofuran-2-yl)-3H-benzimidazole-5-carbohydrazide?
The IUPAC name of N'-(3,4-dimethoxybenzoyl)-2-(5-nitrofuran-2-yl)-3H-benzimidazole-5-carbohydrazide (CID 53326764) is N'-(3,4-dimethoxybenzoyl)-2-(5-nitrofuran-2-yl)-3H-benzimidazole-5-carbohydrazide.
What is the SMILES notation for N'-(3,4-dimethoxybenzoyl)-2-(5-nitrofuran-2-yl)-3H-benzimidazole-5-carbohydrazide?
The canonical SMILES for N'-(3,4-dimethoxybenzoyl)-2-(5-nitrofuran-2-yl)-3H-benzimidazole-5-carbohydrazide is COc1ccc(C(=O)NNC(=O)c2ccc3nc(-c4ccc([N+](=O)[O-])o4)[nH]c3c2)cc1OC.
What is the InChIKey of N'-(3,4-dimethoxybenzoyl)-2-(5-nitrofuran-2-yl)-3H-benzimidazole-5-carbohydrazide?
The InChIKey is ZJHMBRWCRJCHSV-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H17N5O7/c1-31-15-6-4-12(10-17(15)32-2)21(28)25-24-20(27)11-3-5-13-14(9-11)23-19(22-13)16-7-8-18(33-16)26(29)30/h3-10H,1-2H3,(H,22,23)(H,24,27)(H,25,28).
What are the key properties of N'-(3,4-dimethoxybenzoyl)-2-(5-nitrofuran-2-yl)-3H-benzimidazole-5-carbohydrazide?
N'-(3,4-dimethoxybenzoyl)-2-(5-nitrofuran-2-yl)-3H-benzimidazole-5-carbohydrazide has a molecular weight of 451.40 g/mol, XLogP of 2.82, 6 rotatable bonds, 3 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for N'-(3,4-dimethoxybenzoyl)-2-(5-nitrofuran-2-yl)-3H-benzimidazole-5-carbohydrazide is sourced from PubChem (CID 53326764), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).