[2-oxo-2-[(2-oxo-1,3-dihydrobenzimidazol-5-yl)amino]ethyl] (E)-3-(2-nitrophenyl)prop-2-enoate

C18H14N4O6 — CID 2097076

IUPAC[2-oxo-2-[(2-oxo-1,3-dihydrobenzimidazol-5-yl)amino]ethyl] (E)-3-(2-nitrophenyl)prop-2-enoate
SMILESO=C(COC(=O)/C=C/c1ccccc1[N+](=O)[O-])Nc1ccc2[nH]c(=O)[nH]c2c1
InChIInChI=1S/C18H14N4O6/c23-16(19-12-6-7-13-14(9-12)21-18(25)20-13)10-28-17(24)8-5-11-3-1-2-4-15(11)22(26)27/h1-9H,10H2,(H,19,23)(H2,20,21,25)/b8-5+
InChIKeyHZFRNSCNABRDPT-VMPITWQZSA-N
MW382.33 g/mol
LogP1.96
Rot. Bonds6

About [2-oxo-2-[(2-oxo-1,3-dihydrobenzimidazol-5-yl)amino]ethyl] (E)-3-(2-nitrophenyl)prop-2-enoate

[2-oxo-2-[(2-oxo-1,3-dihydrobenzimidazol-5-yl)amino]ethyl] (E)-3-(2-nitrophenyl)prop-2-enoate (PubChem CID 2097076) has the molecular formula C18H14N4O6 and a molecular weight of 382.33 g/mol. Its IUPAC name is [2-oxo-2-[(2-oxo-1,3-dihydrobenzimidazol-5-yl)amino]ethyl] (E)-3-(2-nitrophenyl)prop-2-enoate.

Molecular Properties

Compound Name[2-oxo-2-[(2-oxo-1,3-dihydrobenzimidazol-5-yl)amino]ethyl] (E)-3-(2-nitrophenyl)prop-2-enoate
PubChem CID2097076
Molecular FormulaC18H14N4O6
Molecular Weight382.33 g/mol
Exact Mass382.09
IUPAC Name[2-oxo-2-[(2-oxo-1,3-dihydrobenzimidazol-5-yl)amino]ethyl] (E)-3-(2-nitrophenyl)prop-2-enoate
SMILESO=C(COC(=O)/C=C/c1ccccc1[N+](=O)[O-])Nc1ccc2[nH]c(=O)[nH]c2c1
InChIInChI=1S/C18H14N4O6/c23-16(19-12-6-7-13-14(9-12)21-18(25)20-13)10-28-17(24)8-5-11-3-1-2-4-15(11)22(26)27/h1-9H,10H2,(H,19,23)(H2,20,21,25)/b8-5+
InChIKeyHZFRNSCNABRDPT-VMPITWQZSA-N
XLogP1.96
TPSA147.19 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500382.33
LogP ≤ 51.96
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Michael_acceptor_1', '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

[2-oxo-2-[(2-oxo-1,3-dihydrobenzimidazol-5-yl)amino]ethyl] (E)-3-(4-chlorophenyl)prop-2-enoate
CID 24686547
[2-oxo-2-[(2-oxo-1,3-dihydrobenzimidazol-5-yl)amino]ethyl] (E)-3-(3-chlorophenyl)prop-2-enoate
CID 24688092
[2-Oxo-2-[(2-oxo-1,3-dihydrobenzimidazol-5-yl)amino]ethyl] 4-methyl-3-nitrobenzoate
CID 2540784
[2-oxo-2-[(2-oxo-1,3-dihydrobenzimidazol-5-yl)amino]ethyl] (E)-3-(3-fluorophenyl)prop-2-enoate
CID 24686598
[2-oxo-2-[(2-oxo-1,3-dihydrobenzimidazol-5-yl)amino]ethyl] (E)-3-(4-nitrophenyl)prop-2-enoate
CID 16283203
[2-oxo-2-[(2-oxo-1,3-dihydrobenzimidazol-5-yl)amino]ethyl] (E)-3-[4-(trifluoromethyl)phenyl]prop-2-enoate
CID 24687980
[2-oxo-2-[(2-oxo-1,3-dihydrobenzimidazol-5-yl)amino]ethyl] (E)-3-(4-fluorophenyl)prop-2-enoate
CID 24981817
N-(2-Methylphenyl)-2-nitro-2-[(2Z)-5-nitro-2,3-dihydro-1H-1,3-benzodiazol-2-ylidene]acetamide
CID 46499518
[2-oxo-2-[(2-oxo-1,3-dihydrobenzimidazol-5-yl)amino]ethyl] (E)-3-[3-(trifluoromethyl)phenyl]prop-2-enoate
CID 2099418
[2-(4-fluoro-3-nitroanilino)-2-oxoethyl] (E)-3-(2-nitrophenyl)prop-2-enoate
CID 2534047
[2-(2-methyl-3-nitroanilino)-2-oxoethyl] (E)-3-(2-fluorophenyl)prop-2-enoate
CID 2603756
[2-Oxo-2-[(2-oxo-1,3-dihydrobenzimidazol-5-yl)amino]ethyl] 3-[3-(trifluoromethyl)phenyl]prop-2-enoate
CID 3632017

Frequently Asked Questions

What is the IUPAC name of [2-oxo-2-[(2-oxo-1,3-dihydrobenzimidazol-5-yl)amino]ethyl] (E)-3-(2-nitrophenyl)prop-2-enoate?
The IUPAC name of [2-oxo-2-[(2-oxo-1,3-dihydrobenzimidazol-5-yl)amino]ethyl] (E)-3-(2-nitrophenyl)prop-2-enoate (CID 2097076) is [2-oxo-2-[(2-oxo-1,3-dihydrobenzimidazol-5-yl)amino]ethyl] (E)-3-(2-nitrophenyl)prop-2-enoate.
What is the SMILES notation for [2-oxo-2-[(2-oxo-1,3-dihydrobenzimidazol-5-yl)amino]ethyl] (E)-3-(2-nitrophenyl)prop-2-enoate?
The canonical SMILES for [2-oxo-2-[(2-oxo-1,3-dihydrobenzimidazol-5-yl)amino]ethyl] (E)-3-(2-nitrophenyl)prop-2-enoate is O=C(COC(=O)/C=C/c1ccccc1[N+](=O)[O-])Nc1ccc2[nH]c(=O)[nH]c2c1.
What is the InChIKey of [2-oxo-2-[(2-oxo-1,3-dihydrobenzimidazol-5-yl)amino]ethyl] (E)-3-(2-nitrophenyl)prop-2-enoate?
The InChIKey is HZFRNSCNABRDPT-VMPITWQZSA-N. The full InChI is InChI=1S/C18H14N4O6/c23-16(19-12-6-7-13-14(9-12)21-18(25)20-13)10-28-17(24)8-5-11-3-1-2-4-15(11)22(26)27/h1-9H,10H2,(H,19,23)(H2,20,21,25)/b8-5+.
What are the key properties of [2-oxo-2-[(2-oxo-1,3-dihydrobenzimidazol-5-yl)amino]ethyl] (E)-3-(2-nitrophenyl)prop-2-enoate?
[2-oxo-2-[(2-oxo-1,3-dihydrobenzimidazol-5-yl)amino]ethyl] (E)-3-(2-nitrophenyl)prop-2-enoate has a molecular weight of 382.33 g/mol, XLogP of 1.96, 6 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for [2-oxo-2-[(2-oxo-1,3-dihydrobenzimidazol-5-yl)amino]ethyl] (E)-3-(2-nitrophenyl)prop-2-enoate is sourced from PubChem (CID 2097076), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).