[2-(2-nitroanilino)-2-oxoethyl] 2-(2-methylbenzimidazol-1-yl)acetate

C18H16N4O5 — CID 3929351

IUPAC[2-(2-nitroanilino)-2-oxoethyl] 2-(2-methylbenzimidazol-1-yl)acetate
SMILESCc1nc2ccccc2n1CC(=O)OCC(=O)Nc1ccccc1[N+](=O)[O-]
InChIInChI=1S/C18H16N4O5/c1-12-19-13-6-2-4-8-15(13)21(12)10-18(24)27-11-17(23)20-14-7-3-5-9-16(14)22(25)26/h2-9H,10-11H2,1H3,(H,20,23)
InChIKeyMPTVECZWFYGOIC-UHFFFAOYSA-N
MW368.35 g/mol
LogP2.43
Rot. Bonds6

About [2-(2-nitroanilino)-2-oxoethyl] 2-(2-methylbenzimidazol-1-yl)acetate

[2-(2-nitroanilino)-2-oxoethyl] 2-(2-methylbenzimidazol-1-yl)acetate (PubChem CID 3929351) has the molecular formula C18H16N4O5 and a molecular weight of 368.35 g/mol. Its IUPAC name is [2-(2-nitroanilino)-2-oxoethyl] 2-(2-methylbenzimidazol-1-yl)acetate.

Molecular Properties

Compound Name[2-(2-nitroanilino)-2-oxoethyl] 2-(2-methylbenzimidazol-1-yl)acetate
PubChem CID3929351
Molecular FormulaC18H16N4O5
Molecular Weight368.35 g/mol
Exact Mass368.11
IUPAC Name[2-(2-nitroanilino)-2-oxoethyl] 2-(2-methylbenzimidazol-1-yl)acetate
SMILESCc1nc2ccccc2n1CC(=O)OCC(=O)Nc1ccccc1[N+](=O)[O-]
InChIInChI=1S/C18H16N4O5/c1-12-19-13-6-2-4-8-15(13)21(12)10-18(24)27-11-17(23)20-14-7-3-5-9-16(14)22(25)26/h2-9H,10-11H2,1H3,(H,20,23)
InChIKeyMPTVECZWFYGOIC-UHFFFAOYSA-N
XLogP2.43
TPSA116.36 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500368.35
LogP ≤ 52.43
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

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

[2-(2,5-difluoroanilino)-2-oxoethyl] 2-(2-methylbenzimidazol-1-yl)acetate
CID 23967917
[2-(5-methoxy-2-methyl-4-nitroanilino)-2-oxoethyl] 2-[2-(trifluoromethyl)benzimidazol-1-yl]acetate
CID 3540425
[2-[4-(diethylamino)anilino]-2-oxoethyl] 2-(2-methylbenzimidazol-1-yl)acetate
CID 2422588
N-(2-cyanophenyl)-2-(2-methylbenzimidazol-1-yl)acetamide
CID 40689130
[2-(2-nitroanilino)-2-oxoethyl] 2-(1,3-benzothiazol-2-ylmethoxy)acetate
CID 8518807
2-(2-methylbenzimidazol-1-yl)-N-(4-nitrophenyl)acetamide
CID 7755868
[2-(2-nitroanilino)-2-oxoethyl] 3,5-dimethylbenzoate
CID 8536448
[2-(2-methoxyanilino)-2-oxoethyl] 2-(2-ethylbenzimidazol-1-yl)acetate
CID 30252486
[2-(2-nitroanilino)-2-oxoethyl] 2-(3,4-dimethylphenyl)sulfanylacetate
CID 7352746
[2-(2-nitroanilino)-2-oxoethyl] (3R)-3-phenylbutanoate
CID 7228228
methyl 2-[[2-(2-methylbenzimidazol-1-yl)acetyl]amino]benzoate
CID 18166122
[2-(2-nitroanilino)-2-oxoethyl] 2-[(3,5-dimethyl-1,2-oxazol-4-yl)methylsulfanyl]acetate
CID 7362599

Frequently Asked Questions

What is the IUPAC name of [2-(2-nitroanilino)-2-oxoethyl] 2-(2-methylbenzimidazol-1-yl)acetate?
The IUPAC name of [2-(2-nitroanilino)-2-oxoethyl] 2-(2-methylbenzimidazol-1-yl)acetate (CID 3929351) is [2-(2-nitroanilino)-2-oxoethyl] 2-(2-methylbenzimidazol-1-yl)acetate.
What is the SMILES notation for [2-(2-nitroanilino)-2-oxoethyl] 2-(2-methylbenzimidazol-1-yl)acetate?
The canonical SMILES for [2-(2-nitroanilino)-2-oxoethyl] 2-(2-methylbenzimidazol-1-yl)acetate is Cc1nc2ccccc2n1CC(=O)OCC(=O)Nc1ccccc1[N+](=O)[O-].
What is the InChIKey of [2-(2-nitroanilino)-2-oxoethyl] 2-(2-methylbenzimidazol-1-yl)acetate?
The InChIKey is MPTVECZWFYGOIC-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H16N4O5/c1-12-19-13-6-2-4-8-15(13)21(12)10-18(24)27-11-17(23)20-14-7-3-5-9-16(14)22(25)26/h2-9H,10-11H2,1H3,(H,20,23).
What are the key properties of [2-(2-nitroanilino)-2-oxoethyl] 2-(2-methylbenzimidazol-1-yl)acetate?
[2-(2-nitroanilino)-2-oxoethyl] 2-(2-methylbenzimidazol-1-yl)acetate has a molecular weight of 368.35 g/mol, XLogP of 2.43, 6 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for [2-(2-nitroanilino)-2-oxoethyl] 2-(2-methylbenzimidazol-1-yl)acetate is sourced from PubChem (CID 3929351), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).