2-nitrooxyethyl 2-(4-amino-2,6-dichloroanilino)-4,5-dihydroimidazole-1-carboxylate

C12H13Cl2N5O5 — CID 23653467

IUPAC2-nitrooxyethyl 2-(4-amino-2,6-dichloroanilino)-4,5-dihydroimidazole-1-carboxylate
SMILESNc1cc(Cl)c(NC2=NCCN2C(=O)OCCO[N+](=O)[O-])c(Cl)c1
InChIInChI=1S/C12H13Cl2N5O5/c13-8-5-7(15)6-9(14)10(8)17-11-16-1-2-18(11)12(20)23-3-4-24-19(21)22/h5-6H,1-4,15H2,(H,16,17)
InChIKeyVLAGNKARLSMKHP-UHFFFAOYSA-N
MW378.17 g/mol
LogP2.00
Rot. Bonds5

About 2-nitrooxyethyl 2-(4-amino-2,6-dichloroanilino)-4,5-dihydroimidazole-1-carboxylate

2-nitrooxyethyl 2-(4-amino-2,6-dichloroanilino)-4,5-dihydroimidazole-1-carboxylate (PubChem CID 23653467) has the molecular formula C12H13Cl2N5O5 and a molecular weight of 378.17 g/mol. Its IUPAC name is 2-nitrooxyethyl 2-(4-amino-2,6-dichloroanilino)-4,5-dihydroimidazole-1-carboxylate.

Molecular Properties

Compound Name2-nitrooxyethyl 2-(4-amino-2,6-dichloroanilino)-4,5-dihydroimidazole-1-carboxylate
PubChem CID23653467
Molecular FormulaC12H13Cl2N5O5
Molecular Weight378.17 g/mol
Exact Mass377.03
IUPAC Name2-nitrooxyethyl 2-(4-amino-2,6-dichloroanilino)-4,5-dihydroimidazole-1-carboxylate
SMILESNc1cc(Cl)c(NC2=NCCN2C(=O)OCCO[N+](=O)[O-])c(Cl)c1
InChIInChI=1S/C12H13Cl2N5O5/c13-8-5-7(15)6-9(14)10(8)17-11-16-1-2-18(11)12(20)23-3-4-24-19(21)22/h5-6H,1-4,15H2,(H,16,17)
InChIKeyVLAGNKARLSMKHP-UHFFFAOYSA-N
XLogP2.00
TPSA132.32 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds5
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500378.17
LogP ≤ 52.00
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'aniline', '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-amino-2,6-dichloroanilino)-4,5-dihydroimidazol-1-yl]methyl [4-(nitrooxymethyl)phenyl] carbonate
CID 23652875
[2-[(dihydroxyamino)oxymethyl]phenyl] 2-(4-amino-2,6-dichloroanilino)-4,5-dihydroimidazole-1-carboxylate
CID 89030797
[2-(4-amino-2,6-dichloroanilino)-4,5-dihydroimidazol-1-yl]-[2-[(dihydroxyamino)oxymethyl]phenyl]methanone
CID 89030737
2-methylpropyl 2-(2,4-dichloroanilino)-4,5-dihydroimidazole-1-carboxylate
CID 54425824
[2-(2,6-dichloroanilino)-4,5-dihydroimidazol-1-yl]-(4-ethoxyphenyl)methanone
CID 13189171
[5-[(1-acetyl-4,5-dihydroimidazol-2-yl)amino]-4,6-dichloropyrimidin-2-yl]methyl acetate
CID 11121526
[2-(2,6-dichloroanilino)-4,5-dihydroimidazol-1-yl] 2,2,2-trifluoroacetate
CID 155716510
N-(4-amino-2,6-dichlorophenyl)-2-methylsulfanylacetamide
CID 61023180
N-(4-amino-2,6-dichlorophenyl)-2-cyclohexylsulfanylacetamide
CID 60884915
2,6-dichloro-1-N-(4,5-dihydro-1H-imidazol-2-yl)benzene-1,4-diamine;phosphoric acid
CID 155256199
2,6-dichloro-1-N-(4,5-dihydro-1H-imidazol-2-yl)benzene-1,4-diamine
CID 138491779
N-(4-amino-2,6-dichlorophenyl)-2-[(5-methyl-1H-1,2,4-triazol-3-yl)sulfanyl]acetamide
CID 61346085

Frequently Asked Questions

What is the IUPAC name of 2-nitrooxyethyl 2-(4-amino-2,6-dichloroanilino)-4,5-dihydroimidazole-1-carboxylate?
The IUPAC name of 2-nitrooxyethyl 2-(4-amino-2,6-dichloroanilino)-4,5-dihydroimidazole-1-carboxylate (CID 23653467) is 2-nitrooxyethyl 2-(4-amino-2,6-dichloroanilino)-4,5-dihydroimidazole-1-carboxylate.
What is the SMILES notation for 2-nitrooxyethyl 2-(4-amino-2,6-dichloroanilino)-4,5-dihydroimidazole-1-carboxylate?
The canonical SMILES for 2-nitrooxyethyl 2-(4-amino-2,6-dichloroanilino)-4,5-dihydroimidazole-1-carboxylate is Nc1cc(Cl)c(NC2=NCCN2C(=O)OCCO[N+](=O)[O-])c(Cl)c1.
What is the InChIKey of 2-nitrooxyethyl 2-(4-amino-2,6-dichloroanilino)-4,5-dihydroimidazole-1-carboxylate?
The InChIKey is VLAGNKARLSMKHP-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H13Cl2N5O5/c13-8-5-7(15)6-9(14)10(8)17-11-16-1-2-18(11)12(20)23-3-4-24-19(21)22/h5-6H,1-4,15H2,(H,16,17).
What are the key properties of 2-nitrooxyethyl 2-(4-amino-2,6-dichloroanilino)-4,5-dihydroimidazole-1-carboxylate?
2-nitrooxyethyl 2-(4-amino-2,6-dichloroanilino)-4,5-dihydroimidazole-1-carboxylate has a molecular weight of 378.17 g/mol, XLogP of 2.00, 5 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 2-nitrooxyethyl 2-(4-amino-2,6-dichloroanilino)-4,5-dihydroimidazole-1-carboxylate is sourced from PubChem (CID 23653467), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).