benzene-1,2-diamine;3-bromobenzaldehyde;2-(3-bromophenyl)-1H-benzimidazole;1,2-dinitrobenzene

C32H26Br2N6O5 — CID 160994789

IUPACbenzene-1,2-diamine;3-bromobenzaldehyde;2-(3-bromophenyl)-1H-benzimidazole;1,2-dinitrobenzene
SMILESBrc1cccc(-c2nc3ccccc3[nH]2)c1.Nc1ccccc1N.O=Cc1cccc(Br)c1.O=[N+]([O-])c1ccccc1[N+](=O)[O-]
InChIInChI=1S/C13H9BrN2.C7H5BrO.C6H4N2O4.C6H8N2/c14-10-5-3-4-9(8-10)13-15-11-6-1-2-7-12(11)16-13;8-7-3-1-2-6(4-7)5-9;9-7(10)5-3-1-2-4-6(5)8(11)12;7-5-3-1-2-4-6(5)8/h1-8H,(H,15,16);1-5H;1-4H;1-4H,7-8H2
InChIKeyTVCDIAACTCBMFL-UHFFFAOYSA-N
MW734.41 g/mol
LogP8.61
Rot. Bonds4

About benzene-1,2-diamine;3-bromobenzaldehyde;2-(3-bromophenyl)-1H-benzimidazole;1,2-dinitrobenzene

benzene-1,2-diamine;3-bromobenzaldehyde;2-(3-bromophenyl)-1H-benzimidazole;1,2-dinitrobenzene (PubChem CID 160994789) has the molecular formula C32H26Br2N6O5 and a molecular weight of 734.41 g/mol. Its IUPAC name is benzene-1,2-diamine;3-bromobenzaldehyde;2-(3-bromophenyl)-1H-benzimidazole;1,2-dinitrobenzene.

Molecular Properties

Compound Namebenzene-1,2-diamine;3-bromobenzaldehyde;2-(3-bromophenyl)-1H-benzimidazole;1,2-dinitrobenzene
PubChem CID160994789
Molecular FormulaC32H26Br2N6O5
Molecular Weight734.41 g/mol
Exact Mass732.03
IUPAC Namebenzene-1,2-diamine;3-bromobenzaldehyde;2-(3-bromophenyl)-1H-benzimidazole;1,2-dinitrobenzene
SMILESBrc1cccc(-c2nc3ccccc3[nH]2)c1.Nc1ccccc1N.O=Cc1cccc(Br)c1.O=[N+]([O-])c1ccccc1[N+](=O)[O-]
InChIInChI=1S/C13H9BrN2.C7H5BrO.C6H4N2O4.C6H8N2/c14-10-5-3-4-9(8-10)13-15-11-6-1-2-7-12(11)16-13;8-7-3-1-2-6(4-7)5-9;9-7(10)5-3-1-2-4-6(5)8(11)12;7-5-3-1-2-4-6(5)8/h1-8H,(H,15,16);1-5H;1-4H;1-4H,7-8H2
InChIKeyTVCDIAACTCBMFL-UHFFFAOYSA-N
XLogP8.61
TPSA184.07 Ų
H-Bond Donors3
H-Bond Acceptors8
Rotatable Bonds4
Heavy Atoms45
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500734.41
LogP ≤ 58.61
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

Structural Alerts{'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'}

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Related Compounds

2-(3-bromophenyl)-1H-benzimidazole;ethane
CID 143816010
4-(1H-benzimidazol-2-yl)-2-nitrophenol
CID 135696400
2-[4-(4-bromophenyl)sulfanyl-3-nitrophenyl]-1H-benzimidazole
CID 168555541
6-bromo-2-(3-bromophenyl)-1H-benzimidazole
CID 64722123
benzaldehyde;benzene-1,4-diamine;2-nitro-1H-benzimidazole
CID 174828728
N-[4-(1H-benzimidazol-2-yl)phenyl]-3-(2-nitrophenyl)prop-2-en-1-imine
CID 78460603
2-[3-(4-nitrophenoxy)phenyl]-1H-benzimidazole
CID 132847259
2-(6-bromonaphthalen-2-yl)-1H-benzimidazole
CID 115354152
2-(3-nitro-4-prop-2-enoxyphenyl)-1H-benzimidazole
CID 139201535
2-(3-nitro-4-propoxyphenyl)-1H-benzimidazole
CID 110538737
4-nitro-2-phenyl-1H-benzimidazole
CID 3495719
4-[6-(1H-benzimidazol-2-yl)-1H-benzimidazol-2-yl]benzene-1,2-diamine
CID 59071986

Frequently Asked Questions

What is the IUPAC name of benzene-1,2-diamine;3-bromobenzaldehyde;2-(3-bromophenyl)-1H-benzimidazole;1,2-dinitrobenzene?
The IUPAC name of benzene-1,2-diamine;3-bromobenzaldehyde;2-(3-bromophenyl)-1H-benzimidazole;1,2-dinitrobenzene (CID 160994789) is benzene-1,2-diamine;3-bromobenzaldehyde;2-(3-bromophenyl)-1H-benzimidazole;1,2-dinitrobenzene.
What is the SMILES notation for benzene-1,2-diamine;3-bromobenzaldehyde;2-(3-bromophenyl)-1H-benzimidazole;1,2-dinitrobenzene?
The canonical SMILES for benzene-1,2-diamine;3-bromobenzaldehyde;2-(3-bromophenyl)-1H-benzimidazole;1,2-dinitrobenzene is Brc1cccc(-c2nc3ccccc3[nH]2)c1.Nc1ccccc1N.O=Cc1cccc(Br)c1.O=[N+]([O-])c1ccccc1[N+](=O)[O-].
What is the InChIKey of benzene-1,2-diamine;3-bromobenzaldehyde;2-(3-bromophenyl)-1H-benzimidazole;1,2-dinitrobenzene?
The InChIKey is TVCDIAACTCBMFL-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H9BrN2.C7H5BrO.C6H4N2O4.C6H8N2/c14-10-5-3-4-9(8-10)13-15-11-6-1-2-7-12(11)16-13;8-7-3-1-2-6(4-7)5-9;9-7(10)5-3-1-2-4-6(5)8(11)12;7-5-3-1-2-4-6(5)8/h1-8H,(H,15,16);1-5H;1-4H;1-4H,7-8H2.
What are the key properties of benzene-1,2-diamine;3-bromobenzaldehyde;2-(3-bromophenyl)-1H-benzimidazole;1,2-dinitrobenzene?
benzene-1,2-diamine;3-bromobenzaldehyde;2-(3-bromophenyl)-1H-benzimidazole;1,2-dinitrobenzene has a molecular weight of 734.41 g/mol, XLogP of 8.61, 4 rotatable bonds, 3 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for benzene-1,2-diamine;3-bromobenzaldehyde;2-(3-bromophenyl)-1H-benzimidazole;1,2-dinitrobenzene is sourced from PubChem (CID 160994789), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).