(2S)-1,2,3-trimethyl-5-nitro-2-phenylbenzimidazole

C16H17N3O2 — CID 7360618

IUPAC(2S)-1,2,3-trimethyl-5-nitro-2-phenylbenzimidazole
SMILESCN1c2ccc([N+](=O)[O-])cc2N(C)[C@@]1(C)c1ccccc1
InChIInChI=1S/C16H17N3O2/c1-16(12-7-5-4-6-8-12)17(2)14-10-9-13(19(20)21)11-15(14)18(16)3/h4-11H,1-3H3/t16-/m0/s1
InChIKeyOWUUZSMCTWKDQE-INIZCTEOSA-N
MW283.33 g/mol
LogP3.35
Rot. Bonds2

About (2S)-1,2,3-trimethyl-5-nitro-2-phenylbenzimidazole

(2S)-1,2,3-trimethyl-5-nitro-2-phenylbenzimidazole (PubChem CID 7360618) has the molecular formula C16H17N3O2 and a molecular weight of 283.33 g/mol. Its IUPAC name is (2S)-1,2,3-trimethyl-5-nitro-2-phenylbenzimidazole.

Molecular Properties

Compound Name(2S)-1,2,3-trimethyl-5-nitro-2-phenylbenzimidazole
PubChem CID7360618
Molecular FormulaC16H17N3O2
Molecular Weight283.33 g/mol
Exact Mass283.13
IUPAC Name(2S)-1,2,3-trimethyl-5-nitro-2-phenylbenzimidazole
SMILESCN1c2ccc([N+](=O)[O-])cc2N(C)[C@@]1(C)c1ccccc1
InChIInChI=1S/C16H17N3O2/c1-16(12-7-5-4-6-8-12)17(2)14-10-9-13(19(20)21)11-15(14)18(16)3/h4-11H,1-3H3/t16-/m0/s1
InChIKeyOWUUZSMCTWKDQE-INIZCTEOSA-N
XLogP3.35
TPSA49.62 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500283.33
LogP ≤ 53.35
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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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Related Compounds

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4-benzyl-1-methyl-6-nitro-2,3-dihydroquinoxaline;ethane
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4-nitro-1,8-diazatricyclo[6.2.2.02,7]dodeca-2(7),3,5-triene
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(2S,3R)-1,3-dimethyl-5-nitro-2-phenyl-3-(trifluoromethyl)-2H-indole
CID 10497071
(2S)-1,3-diethyl-2-methyl-4-nitro-2-phenyl-6-tritylbenzimidazole
CID 7233362
2,4,4,5,5-pentamethyl-2-(3-nitrophenyl)-1,3-dioxolane
CID 10378183
5,10-dimethyl-2,8-dinitrophenophosphazinine
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2-methyl-4-(4-nitrophenyl)-6,6-diphenyl-1,2,4,5-tetrazinan-3-one
CID 134916955

Frequently Asked Questions

What is the IUPAC name of (2S)-1,2,3-trimethyl-5-nitro-2-phenylbenzimidazole?
The IUPAC name of (2S)-1,2,3-trimethyl-5-nitro-2-phenylbenzimidazole (CID 7360618) is (2S)-1,2,3-trimethyl-5-nitro-2-phenylbenzimidazole.
What is the SMILES notation for (2S)-1,2,3-trimethyl-5-nitro-2-phenylbenzimidazole?
The canonical SMILES for (2S)-1,2,3-trimethyl-5-nitro-2-phenylbenzimidazole is CN1c2ccc([N+](=O)[O-])cc2N(C)[C@@]1(C)c1ccccc1.
What is the InChIKey of (2S)-1,2,3-trimethyl-5-nitro-2-phenylbenzimidazole?
The InChIKey is OWUUZSMCTWKDQE-INIZCTEOSA-N. The full InChI is InChI=1S/C16H17N3O2/c1-16(12-7-5-4-6-8-12)17(2)14-10-9-13(19(20)21)11-15(14)18(16)3/h4-11H,1-3H3/t16-/m0/s1.
What are the key properties of (2S)-1,2,3-trimethyl-5-nitro-2-phenylbenzimidazole?
(2S)-1,2,3-trimethyl-5-nitro-2-phenylbenzimidazole has a molecular weight of 283.33 g/mol, XLogP of 3.35, 2 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-1,2,3-trimethyl-5-nitro-2-phenylbenzimidazole is sourced from PubChem (CID 7360618), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).