benzaldehyde;benzene-1,4-diamine;2-nitro-1H-benzimidazole

C20H19N5O3 — CID 174828728

IUPACbenzaldehyde;benzene-1,4-diamine;2-nitro-1H-benzimidazole
SMILESNc1ccc(N)cc1.O=Cc1ccccc1.O=[N+]([O-])c1nc2ccccc2[nH]1
InChIInChI=1S/C7H5N3O2.C7H6O.C6H8N2/c11-10(12)7-8-5-3-1-2-4-6(5)9-7;8-6-7-4-2-1-3-5-7;7-5-1-2-6(8)4-3-5/h1-4H,(H,8,9);1-6H;1-4H,7-8H2
InChIKeyBTNQRBXLJOAGHB-UHFFFAOYSA-N
MW377.40 g/mol
LogP3.82
Rot. Bonds2

About benzaldehyde;benzene-1,4-diamine;2-nitro-1H-benzimidazole

benzaldehyde;benzene-1,4-diamine;2-nitro-1H-benzimidazole (PubChem CID 174828728) has the molecular formula C20H19N5O3 and a molecular weight of 377.40 g/mol. Its IUPAC name is benzaldehyde;benzene-1,4-diamine;2-nitro-1H-benzimidazole.

Molecular Properties

Compound Namebenzaldehyde;benzene-1,4-diamine;2-nitro-1H-benzimidazole
PubChem CID174828728
Molecular FormulaC20H19N5O3
Molecular Weight377.40 g/mol
Exact Mass377.15
IUPAC Namebenzaldehyde;benzene-1,4-diamine;2-nitro-1H-benzimidazole
SMILESNc1ccc(N)cc1.O=Cc1ccccc1.O=[N+]([O-])c1nc2ccccc2[nH]1
InChIInChI=1S/C7H5N3O2.C7H6O.C6H8N2/c11-10(12)7-8-5-3-1-2-4-6(5)9-7;8-6-7-4-2-1-3-5-7;7-5-1-2-6(8)4-3-5/h1-4H,(H,8,9);1-6H;1-4H,7-8H2
InChIKeyBTNQRBXLJOAGHB-UHFFFAOYSA-N
XLogP3.82
TPSA140.93 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds2
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500377.40
LogP ≤ 53.82
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'anil_no_alk(40)', 'substructure': 'N/A'}, {'alert_name': 'aldehyde', 'substructure': 'N/A'}, {'alert_name': 'aniline', 'substructure': 'N/A'}, {'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

Analyze benzaldehyde;benzene-1,4-diamine;2-nitro-1H-benzimidazole with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of benzaldehyde;benzene-1,4-diamine;2-nitro-1H-benzimidazole?
The IUPAC name of benzaldehyde;benzene-1,4-diamine;2-nitro-1H-benzimidazole (CID 174828728) is benzaldehyde;benzene-1,4-diamine;2-nitro-1H-benzimidazole.
What is the SMILES notation for benzaldehyde;benzene-1,4-diamine;2-nitro-1H-benzimidazole?
The canonical SMILES for benzaldehyde;benzene-1,4-diamine;2-nitro-1H-benzimidazole is Nc1ccc(N)cc1.O=Cc1ccccc1.O=[N+]([O-])c1nc2ccccc2[nH]1.
What is the InChIKey of benzaldehyde;benzene-1,4-diamine;2-nitro-1H-benzimidazole?
The InChIKey is BTNQRBXLJOAGHB-UHFFFAOYSA-N. The full InChI is InChI=1S/C7H5N3O2.C7H6O.C6H8N2/c11-10(12)7-8-5-3-1-2-4-6(5)9-7;8-6-7-4-2-1-3-5-7;7-5-1-2-6(8)4-3-5/h1-4H,(H,8,9);1-6H;1-4H,7-8H2.
What are the key properties of benzaldehyde;benzene-1,4-diamine;2-nitro-1H-benzimidazole?
benzaldehyde;benzene-1,4-diamine;2-nitro-1H-benzimidazole has a molecular weight of 377.40 g/mol, XLogP of 3.82, 2 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for benzaldehyde;benzene-1,4-diamine;2-nitro-1H-benzimidazole is sourced from PubChem (CID 174828728), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).