2-[(1-benzyl-2-methylbenzimidazol-5-yl)iminomethyl]-4-nitrophenol

C22H18N4O3 — CID 1097868

IUPAC2-[(1-benzyl-2-methylbenzimidazol-5-yl)iminomethyl]-4-nitrophenol
SMILESCc1nc2cc(/N=C/c3cc([N+](=O)[O-])ccc3O)ccc2n1Cc1ccccc1
InChIInChI=1S/C22H18N4O3/c1-15-24-20-12-18(23-13-17-11-19(26(28)29)8-10-22(17)27)7-9-21(20)25(15)14-16-5-3-2-4-6-16/h2-13,27H,14H2,1H3/b23-13+
InChIKeyAROWRXXAWPNFSD-YDZHTSKRSA-N
MW386.41 g/mol
LogP4.76
Rot. Bonds5

About 2-[(1-benzyl-2-methylbenzimidazol-5-yl)iminomethyl]-4-nitrophenol

2-[(1-benzyl-2-methylbenzimidazol-5-yl)iminomethyl]-4-nitrophenol (PubChem CID 1097868) has the molecular formula C22H18N4O3 and a molecular weight of 386.41 g/mol. Its IUPAC name is 2-[(1-benzyl-2-methylbenzimidazol-5-yl)iminomethyl]-4-nitrophenol.

Molecular Properties

Compound Name2-[(1-benzyl-2-methylbenzimidazol-5-yl)iminomethyl]-4-nitrophenol
PubChem CID1097868
Molecular FormulaC22H18N4O3
Molecular Weight386.41 g/mol
Exact Mass386.14
IUPAC Name2-[(1-benzyl-2-methylbenzimidazol-5-yl)iminomethyl]-4-nitrophenol
SMILESCc1nc2cc(/N=C/c3cc([N+](=O)[O-])ccc3O)ccc2n1Cc1ccccc1
InChIInChI=1S/C22H18N4O3/c1-15-24-20-12-18(23-13-17-11-19(26(28)29)8-10-22(17)27)7-9-21(20)25(15)14-16-5-3-2-4-6-16/h2-13,27H,14H2,1H3/b23-13+
InChIKeyAROWRXXAWPNFSD-YDZHTSKRSA-N
XLogP4.76
TPSA93.55 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500386.41
LogP ≤ 54.76
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 2-[(1-benzyl-2-methylbenzimidazol-5-yl)iminomethyl]-4-nitrophenol?
The IUPAC name of 2-[(1-benzyl-2-methylbenzimidazol-5-yl)iminomethyl]-4-nitrophenol (CID 1097868) is 2-[(1-benzyl-2-methylbenzimidazol-5-yl)iminomethyl]-4-nitrophenol.
What is the SMILES notation for 2-[(1-benzyl-2-methylbenzimidazol-5-yl)iminomethyl]-4-nitrophenol?
The canonical SMILES for 2-[(1-benzyl-2-methylbenzimidazol-5-yl)iminomethyl]-4-nitrophenol is Cc1nc2cc(/N=C/c3cc([N+](=O)[O-])ccc3O)ccc2n1Cc1ccccc1.
What is the InChIKey of 2-[(1-benzyl-2-methylbenzimidazol-5-yl)iminomethyl]-4-nitrophenol?
The InChIKey is AROWRXXAWPNFSD-YDZHTSKRSA-N. The full InChI is InChI=1S/C22H18N4O3/c1-15-24-20-12-18(23-13-17-11-19(26(28)29)8-10-22(17)27)7-9-21(20)25(15)14-16-5-3-2-4-6-16/h2-13,27H,14H2,1H3/b23-13+.
What are the key properties of 2-[(1-benzyl-2-methylbenzimidazol-5-yl)iminomethyl]-4-nitrophenol?
2-[(1-benzyl-2-methylbenzimidazol-5-yl)iminomethyl]-4-nitrophenol has a molecular weight of 386.41 g/mol, XLogP of 4.76, 5 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(1-benzyl-2-methylbenzimidazol-5-yl)iminomethyl]-4-nitrophenol is sourced from PubChem (CID 1097868), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).