ethyl (2Z)-2-(2-methylbenzimidazol-1-yl)-2-[(4-nitrophenyl)hydrazinylidene]acetate

C18H17N5O4 — CID 139081448

IUPACethyl (2Z)-2-(2-methylbenzimidazol-1-yl)-2-[(4-nitrophenyl)hydrazinylidene]acetate
SMILESCCOC(=O)/C(=N/Nc1ccc([N+](=O)[O-])cc1)n1c(C)nc2ccccc21
InChIInChI=1S/C18H17N5O4/c1-3-27-18(24)17(21-20-13-8-10-14(11-9-13)23(25)26)22-12(2)19-15-6-4-5-7-16(15)22/h4-11,20H,3H2,1-2H3/b21-17-
InChIKeyAWGQZRLMKWNIKN-FXBPSFAMSA-N
MW367.37 g/mol
LogP3.09
Rot. Bonds4

About ethyl (2Z)-2-(2-methylbenzimidazol-1-yl)-2-[(4-nitrophenyl)hydrazinylidene]acetate

ethyl (2Z)-2-(2-methylbenzimidazol-1-yl)-2-[(4-nitrophenyl)hydrazinylidene]acetate (PubChem CID 139081448) has the molecular formula C18H17N5O4 and a molecular weight of 367.37 g/mol. Its IUPAC name is ethyl (2Z)-2-(2-methylbenzimidazol-1-yl)-2-[(4-nitrophenyl)hydrazinylidene]acetate.

Molecular Properties

Compound Nameethyl (2Z)-2-(2-methylbenzimidazol-1-yl)-2-[(4-nitrophenyl)hydrazinylidene]acetate
PubChem CID139081448
Molecular FormulaC18H17N5O4
Molecular Weight367.37 g/mol
Exact Mass367.13
IUPAC Nameethyl (2Z)-2-(2-methylbenzimidazol-1-yl)-2-[(4-nitrophenyl)hydrazinylidene]acetate
SMILESCCOC(=O)/C(=N/Nc1ccc([N+](=O)[O-])cc1)n1c(C)nc2ccccc21
InChIInChI=1S/C18H17N5O4/c1-3-27-18(24)17(21-20-13-8-10-14(11-9-13)23(25)26)22-12(2)19-15-6-4-5-7-16(15)22/h4-11,20H,3H2,1-2H3/b21-17-
InChIKeyAWGQZRLMKWNIKN-FXBPSFAMSA-N
XLogP3.09
TPSA111.65 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds4
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500367.37
LogP ≤ 53.09
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'imine_2', '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

ethyl (2E)-2-[(4-nitrophenyl)hydrazinylidene]pentanoate
CID 18653713
ethyl (2E)-2-morpholin-4-yl-2-[(4-nitrophenyl)hydrazinylidene]acetate
CID 11141807
ethyl (2Z)-2-[(4-nitrophenyl)hydrazinylidene]-2-phenylacetate
CID 139126030
ethyl 2-diphenylphosphoryl-2-[(4-nitrophenyl)hydrazinylidene]acetate
CID 3325891
2-(2-methylbenzimidazol-1-yl)-N-(4-nitrophenyl)acetamide
CID 7755868
ethyl 2-[(4,5-diphenyl-1,2,4-triazol-3-yl)sulfanyl]-2-[(4-nitrophenyl)hydrazinylidene]acetate
CID 3581066
N-butyl-2-methylbenzimidazole-1-carboxamide carbamate
CID 19876932
ethyl (2E)-2-[(3-nitrophenyl)hydrazinylidene]propanoate
CID 5357576
ethyl 3-(4-nitrophenyl)-2-oxopropanoate
CID 15716402
ethyl 2-[3-(2-methylbenzimidazol-1-yl)propylamino]-2-oxoacetate
CID 110292029
N-[1-(3-methylbenzo[h]quinoxalin-2-yl)ethylideneamino]-4-nitroaniline
CID 2749306
2-(1-ethylbenzimidazol-2-yl)sulfanyl-N-(4-nitrophenyl)acetamide
CID 55305652

Frequently Asked Questions

What is the IUPAC name of ethyl (2Z)-2-(2-methylbenzimidazol-1-yl)-2-[(4-nitrophenyl)hydrazinylidene]acetate?
The IUPAC name of ethyl (2Z)-2-(2-methylbenzimidazol-1-yl)-2-[(4-nitrophenyl)hydrazinylidene]acetate (CID 139081448) is ethyl (2Z)-2-(2-methylbenzimidazol-1-yl)-2-[(4-nitrophenyl)hydrazinylidene]acetate.
What is the SMILES notation for ethyl (2Z)-2-(2-methylbenzimidazol-1-yl)-2-[(4-nitrophenyl)hydrazinylidene]acetate?
The canonical SMILES for ethyl (2Z)-2-(2-methylbenzimidazol-1-yl)-2-[(4-nitrophenyl)hydrazinylidene]acetate is CCOC(=O)/C(=N/Nc1ccc([N+](=O)[O-])cc1)n1c(C)nc2ccccc21.
What is the InChIKey of ethyl (2Z)-2-(2-methylbenzimidazol-1-yl)-2-[(4-nitrophenyl)hydrazinylidene]acetate?
The InChIKey is AWGQZRLMKWNIKN-FXBPSFAMSA-N. The full InChI is InChI=1S/C18H17N5O4/c1-3-27-18(24)17(21-20-13-8-10-14(11-9-13)23(25)26)22-12(2)19-15-6-4-5-7-16(15)22/h4-11,20H,3H2,1-2H3/b21-17-.
What are the key properties of ethyl (2Z)-2-(2-methylbenzimidazol-1-yl)-2-[(4-nitrophenyl)hydrazinylidene]acetate?
ethyl (2Z)-2-(2-methylbenzimidazol-1-yl)-2-[(4-nitrophenyl)hydrazinylidene]acetate has a molecular weight of 367.37 g/mol, XLogP of 3.09, 4 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl (2Z)-2-(2-methylbenzimidazol-1-yl)-2-[(4-nitrophenyl)hydrazinylidene]acetate is sourced from PubChem (CID 139081448), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).