tert-butyl 2-amino-2-(3-nitrophenyl)imidazole-4-carboxylate

C14H16N4O4 — CID 67794620

IUPACtert-butyl 2-amino-2-(3-nitrophenyl)imidazole-4-carboxylate
SMILESCC(C)(C)OC(=O)C1=NC(N)(c2cccc([N+](=O)[O-])c2)N=C1
InChIInChI=1S/C14H16N4O4/c1-13(2,3)22-12(19)11-8-16-14(15,17-11)9-5-4-6-10(7-9)18(20)21/h4-8H,15H2,1-3H3
InChIKeyNARAKFMSFZOGDF-UHFFFAOYSA-N
MW304.31 g/mol
LogP1.53
Rot. Bonds3

About tert-butyl 2-amino-2-(3-nitrophenyl)imidazole-4-carboxylate

tert-butyl 2-amino-2-(3-nitrophenyl)imidazole-4-carboxylate (PubChem CID 67794620) has the molecular formula C14H16N4O4 and a molecular weight of 304.31 g/mol. Its IUPAC name is tert-butyl 2-amino-2-(3-nitrophenyl)imidazole-4-carboxylate.

Molecular Properties

Compound Nametert-butyl 2-amino-2-(3-nitrophenyl)imidazole-4-carboxylate
PubChem CID67794620
Molecular FormulaC14H16N4O4
Molecular Weight304.31 g/mol
Exact Mass304.12
IUPAC Nametert-butyl 2-amino-2-(3-nitrophenyl)imidazole-4-carboxylate
SMILESCC(C)(C)OC(=O)C1=NC(N)(c2cccc([N+](=O)[O-])c2)N=C1
InChIInChI=1S/C14H16N4O4/c1-13(2,3)22-12(19)11-8-16-14(15,17-11)9-5-4-6-10(7-9)18(20)21/h4-8H,15H2,1-3H3
InChIKeyNARAKFMSFZOGDF-UHFFFAOYSA-N
XLogP1.53
TPSA120.18 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds3
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500304.31
LogP ≤ 51.53
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

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CID 150793747
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CID 139271356
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CID 178119315
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tert-butyl N-[(3-nitrophenyl)methylideneamino]carbamate
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ethyl 2-[3-fluoro-1-(3-nitrophenyl)cyclobutyl]acetate
CID 164869402
tert-butyl N-[C-methylsulfanyl-N-[1-(3-nitrophenyl)cyclopentyl]carbonimidoyl]carbamate
CID 58055883
tert-butyl N-methyl-N-[(Z)-1-(3-nitrophenyl)ethylideneamino]carbamate
CID 143488453
ethyl 2-[2-(3-nitrophenyl)-1,3-dithiolan-2-yl]acetate
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CID 101468909

Frequently Asked Questions

What is the IUPAC name of tert-butyl 2-amino-2-(3-nitrophenyl)imidazole-4-carboxylate?
The IUPAC name of tert-butyl 2-amino-2-(3-nitrophenyl)imidazole-4-carboxylate (CID 67794620) is tert-butyl 2-amino-2-(3-nitrophenyl)imidazole-4-carboxylate.
What is the SMILES notation for tert-butyl 2-amino-2-(3-nitrophenyl)imidazole-4-carboxylate?
The canonical SMILES for tert-butyl 2-amino-2-(3-nitrophenyl)imidazole-4-carboxylate is CC(C)(C)OC(=O)C1=NC(N)(c2cccc([N+](=O)[O-])c2)N=C1.
What is the InChIKey of tert-butyl 2-amino-2-(3-nitrophenyl)imidazole-4-carboxylate?
The InChIKey is NARAKFMSFZOGDF-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H16N4O4/c1-13(2,3)22-12(19)11-8-16-14(15,17-11)9-5-4-6-10(7-9)18(20)21/h4-8H,15H2,1-3H3.
What are the key properties of tert-butyl 2-amino-2-(3-nitrophenyl)imidazole-4-carboxylate?
tert-butyl 2-amino-2-(3-nitrophenyl)imidazole-4-carboxylate has a molecular weight of 304.31 g/mol, XLogP of 1.53, 3 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl 2-amino-2-(3-nitrophenyl)imidazole-4-carboxylate is sourced from PubChem (CID 67794620), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).