[2-(3-nitroanilino)-2-oxoethyl] (1R,2R,4S)-bicyclo[2.2.1]hept-5-ene-2-carboxylate

C16H16N2O5 — CID 18532198

IUPAC[2-(3-nitroanilino)-2-oxoethyl] (1R,2R,4S)-bicyclo[2.2.1]hept-5-ene-2-carboxylate
SMILESO=C(COC(=O)[C@@H]1C[C@H]2C=C[C@H]1C2)Nc1cccc([N+](=O)[O-])c1
InChIInChI=1S/C16H16N2O5/c19-15(17-12-2-1-3-13(8-12)18(21)22)9-23-16(20)14-7-10-4-5-11(14)6-10/h1-5,8,10-11,14H,6-7,9H2,(H,17,19)/t10-,11-,14+/m0/s1
InChIKeyPHOVMYDPKYLMOF-COPLHBTASA-N
MW316.31 g/mol
LogP2.29
Rot. Bonds5

About [2-(3-nitroanilino)-2-oxoethyl] (1R,2R,4S)-bicyclo[2.2.1]hept-5-ene-2-carboxylate

[2-(3-nitroanilino)-2-oxoethyl] (1R,2R,4S)-bicyclo[2.2.1]hept-5-ene-2-carboxylate (PubChem CID 18532198) has the molecular formula C16H16N2O5 and a molecular weight of 316.31 g/mol. Its IUPAC name is [2-(3-nitroanilino)-2-oxoethyl] (1R,2R,4S)-bicyclo[2.2.1]hept-5-ene-2-carboxylate.

Molecular Properties

Compound Name[2-(3-nitroanilino)-2-oxoethyl] (1R,2R,4S)-bicyclo[2.2.1]hept-5-ene-2-carboxylate
PubChem CID18532198
Molecular FormulaC16H16N2O5
Molecular Weight316.31 g/mol
Exact Mass316.11
IUPAC Name[2-(3-nitroanilino)-2-oxoethyl] (1R,2R,4S)-bicyclo[2.2.1]hept-5-ene-2-carboxylate
SMILESO=C(COC(=O)[C@@H]1C[C@H]2C=C[C@H]1C2)Nc1cccc([N+](=O)[O-])c1
InChIInChI=1S/C16H16N2O5/c19-15(17-12-2-1-3-13(8-12)18(21)22)9-23-16(20)14-7-10-4-5-11(14)6-10/h1-5,8,10-11,14H,6-7,9H2,(H,17,19)/t10-,11-,14+/m0/s1
InChIKeyPHOVMYDPKYLMOF-COPLHBTASA-N
XLogP2.29
TPSA98.54 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500316.31
LogP ≤ 52.29
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'isolated_alkene', '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-(4-nitroanilino)-2-oxoethyl] (1R,2R,4R)-bicyclo[2.2.1]hept-5-ene-2-carboxylate
CID 11913966
[2-(3-nitroanilino)-2-oxoethyl] 2-methylcyclopropane-1-carboxylate
CID 3586914
[2-(3-cyanoanilino)-2-oxoethyl] bicyclo[2.2.1]hept-5-ene-2-carboxylate
CID 23879646
[2-(2,6-dibromo-4-nitroanilino)-2-oxoethyl] bicyclo[2.2.1]hept-5-ene-2-carboxylate
CID 4177789
[2-[(9,10-dioxoanthracen-2-yl)amino]-2-oxoethyl] (1R,2R,4R)-bicyclo[2.2.1]hept-5-ene-2-carboxylate
CID 11925037
(1R,2R,4S)-N-(3-nitrophenyl)bicyclo[2.2.2]oct-5-ene-2-carboxamide
CID 98514185
(1R,2S,4S)-N-(3-nitrophenyl)bicyclo[2.2.2]oct-5-ene-2-carboxamide
CID 98514187
[2-(4-acetylanilino)-2-oxoethyl] (1R,2R,4S)-bicyclo[2.2.1]hept-5-ene-2-carboxylate
CID 18556110
[2-[4-(diethylsulfamoyl)anilino]-2-oxoethyl] (1R,2R,4S)-bicyclo[2.2.1]hept-5-ene-2-carboxylate
CID 7041397
[2-[(2,2-difluoro-1,3-benzodioxol-5-yl)amino]-2-oxoethyl] (1R,2S,4S)-bicyclo[2.2.1]hept-5-ene-2-carboxylate
CID 23307153
[2-(3-nitroanilino)-2-oxoethyl] (3R)-2,3-dihydro-1,4-benzodioxine-3-carboxylate
CID 9407208
[2-(3-nitroanilino)-2-oxoethyl] 2-ethylbutanoate
CID 2358702

Frequently Asked Questions

What is the IUPAC name of [2-(3-nitroanilino)-2-oxoethyl] (1R,2R,4S)-bicyclo[2.2.1]hept-5-ene-2-carboxylate?
The IUPAC name of [2-(3-nitroanilino)-2-oxoethyl] (1R,2R,4S)-bicyclo[2.2.1]hept-5-ene-2-carboxylate (CID 18532198) is [2-(3-nitroanilino)-2-oxoethyl] (1R,2R,4S)-bicyclo[2.2.1]hept-5-ene-2-carboxylate.
What is the SMILES notation for [2-(3-nitroanilino)-2-oxoethyl] (1R,2R,4S)-bicyclo[2.2.1]hept-5-ene-2-carboxylate?
The canonical SMILES for [2-(3-nitroanilino)-2-oxoethyl] (1R,2R,4S)-bicyclo[2.2.1]hept-5-ene-2-carboxylate is O=C(COC(=O)[C@@H]1C[C@H]2C=C[C@H]1C2)Nc1cccc([N+](=O)[O-])c1.
What is the InChIKey of [2-(3-nitroanilino)-2-oxoethyl] (1R,2R,4S)-bicyclo[2.2.1]hept-5-ene-2-carboxylate?
The InChIKey is PHOVMYDPKYLMOF-COPLHBTASA-N. The full InChI is InChI=1S/C16H16N2O5/c19-15(17-12-2-1-3-13(8-12)18(21)22)9-23-16(20)14-7-10-4-5-11(14)6-10/h1-5,8,10-11,14H,6-7,9H2,(H,17,19)/t10-,11-,14+/m0/s1.
What are the key properties of [2-(3-nitroanilino)-2-oxoethyl] (1R,2R,4S)-bicyclo[2.2.1]hept-5-ene-2-carboxylate?
[2-(3-nitroanilino)-2-oxoethyl] (1R,2R,4S)-bicyclo[2.2.1]hept-5-ene-2-carboxylate has a molecular weight of 316.31 g/mol, XLogP of 2.29, 5 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [2-(3-nitroanilino)-2-oxoethyl] (1R,2R,4S)-bicyclo[2.2.1]hept-5-ene-2-carboxylate is sourced from PubChem (CID 18532198), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).