1-fluoro-2-methyl-4-nitrobenzene;3-methyl-4-(1-methylbenzimidazol-5-yl)oxyaniline;1-methyl-5-(2-methyl-4-nitrophenoxy)benzimidazole

C37H34FN7O6 — CID 159588611

IUPAC1-fluoro-2-methyl-4-nitrobenzene;3-methyl-4-(1-methylbenzimidazol-5-yl)oxyaniline;1-methyl-5-(2-methyl-4-nitrophenoxy)benzimidazole
SMILESCc1cc(N)ccc1Oc1ccc2c(c1)ncn2C.Cc1cc([N+](=O)[O-])ccc1F.Cc1cc([N+](=O)[O-])ccc1Oc1ccc2c(c1)ncn2C
InChIInChI=1S/C15H13N3O3.C15H15N3O.C7H6FNO2/c1-10-7-11(18(19)20)3-6-15(10)21-12-4-5-14-13(8-12)16-9-17(14)2;1-10-7-11(16)3-6-15(10)19-12-4-5-14-13(8-12)17-9-18(14)2;1-5-4-6(9(10)11)2-3-7(5)8/h3-9H,1-2H3;3-9H,16H2,1-2H3;2-4H,1H3
InChIKeyMJYISJRFXSABHW-UHFFFAOYSA-N
MW691.72 g/mol
LogP8.88
Rot. Bonds6

About 1-fluoro-2-methyl-4-nitrobenzene;3-methyl-4-(1-methylbenzimidazol-5-yl)oxyaniline;1-methyl-5-(2-methyl-4-nitrophenoxy)benzimidazole

1-fluoro-2-methyl-4-nitrobenzene;3-methyl-4-(1-methylbenzimidazol-5-yl)oxyaniline;1-methyl-5-(2-methyl-4-nitrophenoxy)benzimidazole (PubChem CID 159588611) has the molecular formula C37H34FN7O6 and a molecular weight of 691.72 g/mol. Its IUPAC name is 1-fluoro-2-methyl-4-nitrobenzene;3-methyl-4-(1-methylbenzimidazol-5-yl)oxyaniline;1-methyl-5-(2-methyl-4-nitrophenoxy)benzimidazole.

Molecular Properties

Compound Name1-fluoro-2-methyl-4-nitrobenzene;3-methyl-4-(1-methylbenzimidazol-5-yl)oxyaniline;1-methyl-5-(2-methyl-4-nitrophenoxy)benzimidazole
PubChem CID159588611
Molecular FormulaC37H34FN7O6
Molecular Weight691.72 g/mol
Exact Mass691.26
IUPAC Name1-fluoro-2-methyl-4-nitrobenzene;3-methyl-4-(1-methylbenzimidazol-5-yl)oxyaniline;1-methyl-5-(2-methyl-4-nitrophenoxy)benzimidazole
SMILESCc1cc(N)ccc1Oc1ccc2c(c1)ncn2C.Cc1cc([N+](=O)[O-])ccc1F.Cc1cc([N+](=O)[O-])ccc1Oc1ccc2c(c1)ncn2C
InChIInChI=1S/C15H13N3O3.C15H15N3O.C7H6FNO2/c1-10-7-11(18(19)20)3-6-15(10)21-12-4-5-14-13(8-12)16-9-17(14)2;1-10-7-11(16)3-6-15(10)19-12-4-5-14-13(8-12)17-9-18(14)2;1-5-4-6(9(10)11)2-3-7(5)8/h3-9H,1-2H3;3-9H,16H2,1-2H3;2-4H,1H3
InChIKeyMJYISJRFXSABHW-UHFFFAOYSA-N
XLogP8.88
TPSA166.40 Ų
H-Bond Donors1
H-Bond Acceptors11
Rotatable Bonds6
Heavy Atoms51
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 500691.72
LogP ≤ 58.88
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 1011

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'}

Analyze 1-fluoro-2-methyl-4-nitrobenzene;3-methyl-4-(1-methylbenzimidazol-5-yl)oxyaniline;1-methyl-5-(2-methyl-4-nitrophenoxy)benzimidazole with MolForge

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

Launch Full Analysis

Related Compounds

3-methyl-4-[1-(trideuteriomethyl)benzimidazol-5-yl]oxyaniline
CID 164561839
2-(3,4-difluorophenoxy)-5-nitroaniline
CID 62506985
6-fluoro-N-[3-methyl-4-(1-methylbenzimidazol-5-yl)oxyphenyl]pyrido[3,4-d]pyrimidin-4-amine
CID 169133392
N-[3-methyl-4-(1-methylbenzimidazol-5-yl)oxyphenyl]pyrido[3,2-d]pyrimidin-4-amine
CID 167269385
1-N-[3-(4-amino-2-methylanilino)-2,2-dimethylpropyl]-2-methylbenzene-1,4-diamine;2,2-dimethyl-N,N'-bis(2-methyl-4-nitrophenyl)propane-1,3-diamine;2,2-dimethylpropane-1,3-diamine;1-fluoro-2-methyl-4-nitrobenzene;tetrahydrochloride
CID 157294589
N,N-dimethyl-5-(2-methyl-4-nitrophenoxy)pyridin-2-amine
CID 167459315
2-chloro-5-[4-(2-methyl-4-nitrophenoxy)phenoxy]pyridine
CID 155663614
amino-[4-(2-methyl-4-nitrophenoxy)-2-pyridinyl]carbamic acid
CID 174556870
2-(3,4-dimethylphenoxy)-5-nitroaniline
CID 62507482
3,5-dichloro-6-(2-methyl-4-nitrophenoxy)pyridin-2-amine
CID 102761149
2-(3-bromo-4-fluorophenoxy)-5-nitroaniline
CID 83233807
2-chloro-4-(2-fluoro-4-nitrophenoxy)-1-methylbenzene
CID 154939680

Frequently Asked Questions

What is the IUPAC name of 1-fluoro-2-methyl-4-nitrobenzene;3-methyl-4-(1-methylbenzimidazol-5-yl)oxyaniline;1-methyl-5-(2-methyl-4-nitrophenoxy)benzimidazole?
The IUPAC name of 1-fluoro-2-methyl-4-nitrobenzene;3-methyl-4-(1-methylbenzimidazol-5-yl)oxyaniline;1-methyl-5-(2-methyl-4-nitrophenoxy)benzimidazole (CID 159588611) is 1-fluoro-2-methyl-4-nitrobenzene;3-methyl-4-(1-methylbenzimidazol-5-yl)oxyaniline;1-methyl-5-(2-methyl-4-nitrophenoxy)benzimidazole.
What is the SMILES notation for 1-fluoro-2-methyl-4-nitrobenzene;3-methyl-4-(1-methylbenzimidazol-5-yl)oxyaniline;1-methyl-5-(2-methyl-4-nitrophenoxy)benzimidazole?
The canonical SMILES for 1-fluoro-2-methyl-4-nitrobenzene;3-methyl-4-(1-methylbenzimidazol-5-yl)oxyaniline;1-methyl-5-(2-methyl-4-nitrophenoxy)benzimidazole is Cc1cc(N)ccc1Oc1ccc2c(c1)ncn2C.Cc1cc([N+](=O)[O-])ccc1F.Cc1cc([N+](=O)[O-])ccc1Oc1ccc2c(c1)ncn2C.
What is the InChIKey of 1-fluoro-2-methyl-4-nitrobenzene;3-methyl-4-(1-methylbenzimidazol-5-yl)oxyaniline;1-methyl-5-(2-methyl-4-nitrophenoxy)benzimidazole?
The InChIKey is MJYISJRFXSABHW-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H13N3O3.C15H15N3O.C7H6FNO2/c1-10-7-11(18(19)20)3-6-15(10)21-12-4-5-14-13(8-12)16-9-17(14)2;1-10-7-11(16)3-6-15(10)19-12-4-5-14-13(8-12)17-9-18(14)2;1-5-4-6(9(10)11)2-3-7(5)8/h3-9H,1-2H3;3-9H,16H2,1-2H3;2-4H,1H3.
What are the key properties of 1-fluoro-2-methyl-4-nitrobenzene;3-methyl-4-(1-methylbenzimidazol-5-yl)oxyaniline;1-methyl-5-(2-methyl-4-nitrophenoxy)benzimidazole?
1-fluoro-2-methyl-4-nitrobenzene;3-methyl-4-(1-methylbenzimidazol-5-yl)oxyaniline;1-methyl-5-(2-methyl-4-nitrophenoxy)benzimidazole has a molecular weight of 691.72 g/mol, XLogP of 8.88, 6 rotatable bonds, 1 hydrogen bond donors, and 11 hydrogen bond acceptors.
Where does this data come from?
All data for 1-fluoro-2-methyl-4-nitrobenzene;3-methyl-4-(1-methylbenzimidazol-5-yl)oxyaniline;1-methyl-5-(2-methyl-4-nitrophenoxy)benzimidazole is sourced from PubChem (CID 159588611), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).