3-[2-(3-chloro-2-nitrophenyl)benzimidazol-1-yl]propane-1,2-diol;2-(3-chloro-2-nitrophenyl)-1-prop-2-enylbenzimidazole

C32H26Cl2N6O6 — CID 157454740

IUPAC3-[2-(3-chloro-2-nitrophenyl)benzimidazol-1-yl]propane-1,2-diol;2-(3-chloro-2-nitrophenyl)-1-prop-2-enylbenzimidazole
SMILESC=CCn1c(-c2cccc(Cl)c2[N+](=O)[O-])nc2ccccc21.O=[N+]([O-])c1c(Cl)cccc1-c1nc2ccccc2n1CC(O)CO
InChIInChI=1S/C16H14ClN3O4.C16H12ClN3O2/c17-12-5-3-4-11(15(12)20(23)24)16-18-13-6-1-2-7-14(13)19(16)8-10(22)9-21;1-2-10-19-14-9-4-3-8-13(14)18-16(19)11-6-5-7-12(17)15(11)20(21)22/h1-7,10,21-22H,8-9H2;2-9H,1,10H2
InChIKeyBTFLCSAOQFVBKN-UHFFFAOYSA-N
MW661.50 g/mol
LogP7.07
Rot. Bonds9

About 3-[2-(3-chloro-2-nitrophenyl)benzimidazol-1-yl]propane-1,2-diol;2-(3-chloro-2-nitrophenyl)-1-prop-2-enylbenzimidazole

3-[2-(3-chloro-2-nitrophenyl)benzimidazol-1-yl]propane-1,2-diol;2-(3-chloro-2-nitrophenyl)-1-prop-2-enylbenzimidazole (PubChem CID 157454740) has the molecular formula C32H26Cl2N6O6 and a molecular weight of 661.50 g/mol. Its IUPAC name is 3-[2-(3-chloro-2-nitrophenyl)benzimidazol-1-yl]propane-1,2-diol;2-(3-chloro-2-nitrophenyl)-1-prop-2-enylbenzimidazole.

Molecular Properties

Compound Name3-[2-(3-chloro-2-nitrophenyl)benzimidazol-1-yl]propane-1,2-diol;2-(3-chloro-2-nitrophenyl)-1-prop-2-enylbenzimidazole
PubChem CID157454740
Molecular FormulaC32H26Cl2N6O6
Molecular Weight661.50 g/mol
Exact Mass660.13
IUPAC Name3-[2-(3-chloro-2-nitrophenyl)benzimidazol-1-yl]propane-1,2-diol;2-(3-chloro-2-nitrophenyl)-1-prop-2-enylbenzimidazole
SMILESC=CCn1c(-c2cccc(Cl)c2[N+](=O)[O-])nc2ccccc21.O=[N+]([O-])c1c(Cl)cccc1-c1nc2ccccc2n1CC(O)CO
InChIInChI=1S/C16H14ClN3O4.C16H12ClN3O2/c17-12-5-3-4-11(15(12)20(23)24)16-18-13-6-1-2-7-14(13)19(16)8-10(22)9-21;1-2-10-19-14-9-4-3-8-13(14)18-16(19)11-6-5-7-12(17)15(11)20(21)22/h1-7,10,21-22H,8-9H2;2-9H,1,10H2
InChIKeyBTFLCSAOQFVBKN-UHFFFAOYSA-N
XLogP7.07
TPSA162.38 Ų
H-Bond Donors2
H-Bond Acceptors10
Rotatable Bonds9
Heavy Atoms46
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500661.50
LogP ≤ 57.07
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 1010

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'isolated_alkene', '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

1-(3,6-dichloro-9H-carbazol-9-yl)-3-(2-methyl-1H-benzimidazol-1-yl)propan-2-ol
CID 4687209
1-(8-chloro-1,2,3,4-tetrahydro-9H-carbazol-9-yl)-3-[2-(trifluoromethyl)-1H-benzimidazol-1-yl]propan-2-ol
CID 17028445
1-(2-Benzylbenzimidazol-1-yl)-3-(3,6-dichlorocarbazol-9-yl)propan-2-ol
CID 2860506
(2S)-1-(8-chloro-1,2,3,4-tetrahydrocarbazol-9-yl)-3-[2-(trifluoromethyl)benzimidazol-1-yl]propan-2-ol
CID 35583955
(2R)-1-(8-chloro-1,2,3,4-tetrahydrocarbazol-9-yl)-3-[2-(trifluoromethyl)benzimidazol-1-yl]propan-2-ol
CID 35583956
1-[2-(3-Chloro-2-nitrophenyl)-4-methylbenzimidazol-1-yl]-3,3-dimethylbutan-2-ol
CID 11440609
1-(7-Chloro-2,3-dimethylindolyl)-3-[2-benzylbenzimidazolyl]propan-2-ol
CID 17028369
1-(2-benzyl-1H-benzimidazol-1-yl)-3-(8-chloro-1,2,3,4-tetrahydro-9H-carbazol-9-yl)propan-2-ol
CID 17028395
1-Allyl-2-(3-chloro-2-nitrophenyl)-1H-benzimidazole
CID 60043287
3-[2-(3-Chloro-2-nitrophenyl)-4-methylbenzimidazol-1-yl]propane-1,2-diol
CID 60043288
3-[2-(2-Nitrophenyl)benzimidazol-1-yl]propane-1,2-diol
CID 60043299
3-[2-(3-Chloro-2-nitrophenyl)benzimidazol-1-yl]propane-1,2-diol
CID 60043316

Frequently Asked Questions

What is the IUPAC name of 3-[2-(3-chloro-2-nitrophenyl)benzimidazol-1-yl]propane-1,2-diol;2-(3-chloro-2-nitrophenyl)-1-prop-2-enylbenzimidazole?
The IUPAC name of 3-[2-(3-chloro-2-nitrophenyl)benzimidazol-1-yl]propane-1,2-diol;2-(3-chloro-2-nitrophenyl)-1-prop-2-enylbenzimidazole (CID 157454740) is 3-[2-(3-chloro-2-nitrophenyl)benzimidazol-1-yl]propane-1,2-diol;2-(3-chloro-2-nitrophenyl)-1-prop-2-enylbenzimidazole.
What is the SMILES notation for 3-[2-(3-chloro-2-nitrophenyl)benzimidazol-1-yl]propane-1,2-diol;2-(3-chloro-2-nitrophenyl)-1-prop-2-enylbenzimidazole?
The canonical SMILES for 3-[2-(3-chloro-2-nitrophenyl)benzimidazol-1-yl]propane-1,2-diol;2-(3-chloro-2-nitrophenyl)-1-prop-2-enylbenzimidazole is C=CCn1c(-c2cccc(Cl)c2[N+](=O)[O-])nc2ccccc21.O=[N+]([O-])c1c(Cl)cccc1-c1nc2ccccc2n1CC(O)CO.
What is the InChIKey of 3-[2-(3-chloro-2-nitrophenyl)benzimidazol-1-yl]propane-1,2-diol;2-(3-chloro-2-nitrophenyl)-1-prop-2-enylbenzimidazole?
The InChIKey is BTFLCSAOQFVBKN-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H14ClN3O4.C16H12ClN3O2/c17-12-5-3-4-11(15(12)20(23)24)16-18-13-6-1-2-7-14(13)19(16)8-10(22)9-21;1-2-10-19-14-9-4-3-8-13(14)18-16(19)11-6-5-7-12(17)15(11)20(21)22/h1-7,10,21-22H,8-9H2;2-9H,1,10H2.
What are the key properties of 3-[2-(3-chloro-2-nitrophenyl)benzimidazol-1-yl]propane-1,2-diol;2-(3-chloro-2-nitrophenyl)-1-prop-2-enylbenzimidazole?
3-[2-(3-chloro-2-nitrophenyl)benzimidazol-1-yl]propane-1,2-diol;2-(3-chloro-2-nitrophenyl)-1-prop-2-enylbenzimidazole has a molecular weight of 661.50 g/mol, XLogP of 7.07, 9 rotatable bonds, 2 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[2-(3-chloro-2-nitrophenyl)benzimidazol-1-yl]propane-1,2-diol;2-(3-chloro-2-nitrophenyl)-1-prop-2-enylbenzimidazole is sourced from PubChem (CID 157454740), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).