tert-butyl 2-(2-nitrophenyl)-2,5-dihydropyrrole-1-carboxylate

C15H18N2O4 — CID 130270938

IUPACtert-butyl 2-(2-nitrophenyl)-2,5-dihydropyrrole-1-carboxylate
SMILESCC(C)(C)OC(=O)N1CC=CC1c1ccccc1[N+](=O)[O-]
InChIInChI=1S/C15H18N2O4/c1-15(2,3)21-14(18)16-10-6-9-12(16)11-7-4-5-8-13(11)17(19)20/h4-9,12H,10H2,1-3H3
InChIKeyVZPOPPVNRCBNBD-UHFFFAOYSA-N
MW290.32 g/mol
LogP3.44
Rot. Bonds2

About tert-butyl 2-(2-nitrophenyl)-2,5-dihydropyrrole-1-carboxylate

tert-butyl 2-(2-nitrophenyl)-2,5-dihydropyrrole-1-carboxylate (PubChem CID 130270938) has the molecular formula C15H18N2O4 and a molecular weight of 290.32 g/mol. Its IUPAC name is tert-butyl 2-(2-nitrophenyl)-2,5-dihydropyrrole-1-carboxylate.

Molecular Properties

Compound Nametert-butyl 2-(2-nitrophenyl)-2,5-dihydropyrrole-1-carboxylate
PubChem CID130270938
Molecular FormulaC15H18N2O4
Molecular Weight290.32 g/mol
Exact Mass290.13
IUPAC Nametert-butyl 2-(2-nitrophenyl)-2,5-dihydropyrrole-1-carboxylate
SMILESCC(C)(C)OC(=O)N1CC=CC1c1ccccc1[N+](=O)[O-]
InChIInChI=1S/C15H18N2O4/c1-15(2,3)21-14(18)16-10-6-9-12(16)11-7-4-5-8-13(11)17(19)20/h4-9,12H,10H2,1-3H3
InChIKeyVZPOPPVNRCBNBD-UHFFFAOYSA-N
XLogP3.44
TPSA72.68 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500290.32
LogP ≤ 53.44
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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

tert-butyl 2-(6-amino-3-pyridinyl)-2,5-dihydropyrrole-1-carboxylate
CID 141444474
tert-butyl 2-nitrobenzoate;ethane
CID 142865512
tert-butyl 2-carbamoyl-2,5-dihydropyrrole-1-carboxylate
CID 77161971
tert-butyl (3S)-3-(2-nitroanilino)pyrrolidine-1-carboxylate
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tert-butyl 3-phenyl-3,6-dihydrooxazine-2-carboxylate
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tert-butyl 2-ethyl-3-phenyl-3,6-dihydro-2H-pyridine-1-carboxylate
CID 102110282
tert-butyl 2-[4-(2-nitrobenzoyl)piperazin-1-yl]piperidine-1-carboxylate
CID 67762590
tert-butyl 4-[(E)-2-(2-nitrophenyl)ethenyl]piperidine-1-carboxylate
CID 59686424
tert-butyl 3-(5-methyl-2-nitroanilino)azetidine-1-carboxylate
CID 103748376
tert-butyl 2-phenyl-3,6-dihydro-2H-pyridine-1-carboxylate
CID 85431629
tert-butyl N-[4-(2-nitroanilino)cyclohexyl]carbamate
CID 59135470
4-O-tert-butyl 2-O-ethyl 1-amino-5-methyl-3-(2-nitrophenyl)-2,3-dihydropyrrole-2,4-dicarboxylate
CID 10982047

Frequently Asked Questions

What is the IUPAC name of tert-butyl 2-(2-nitrophenyl)-2,5-dihydropyrrole-1-carboxylate?
The IUPAC name of tert-butyl 2-(2-nitrophenyl)-2,5-dihydropyrrole-1-carboxylate (CID 130270938) is tert-butyl 2-(2-nitrophenyl)-2,5-dihydropyrrole-1-carboxylate.
What is the SMILES notation for tert-butyl 2-(2-nitrophenyl)-2,5-dihydropyrrole-1-carboxylate?
The canonical SMILES for tert-butyl 2-(2-nitrophenyl)-2,5-dihydropyrrole-1-carboxylate is CC(C)(C)OC(=O)N1CC=CC1c1ccccc1[N+](=O)[O-].
What is the InChIKey of tert-butyl 2-(2-nitrophenyl)-2,5-dihydropyrrole-1-carboxylate?
The InChIKey is VZPOPPVNRCBNBD-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H18N2O4/c1-15(2,3)21-14(18)16-10-6-9-12(16)11-7-4-5-8-13(11)17(19)20/h4-9,12H,10H2,1-3H3.
What are the key properties of tert-butyl 2-(2-nitrophenyl)-2,5-dihydropyrrole-1-carboxylate?
tert-butyl 2-(2-nitrophenyl)-2,5-dihydropyrrole-1-carboxylate has a molecular weight of 290.32 g/mol, XLogP of 3.44, 2 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl 2-(2-nitrophenyl)-2,5-dihydropyrrole-1-carboxylate is sourced from PubChem (CID 130270938), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).