[2-(4-amino-2,6-dichloroanilino)-4,5-dihydroimidazol-1-yl]methyl [4-(nitrooxymethyl)phenyl] carbonate

C18H17Cl2N5O6 — CID 23652875

IUPAC[2-(4-amino-2,6-dichloroanilino)-4,5-dihydroimidazol-1-yl]methyl [4-(nitrooxymethyl)phenyl] carbonate
SMILESNc1cc(Cl)c(NC2=NCCN2COC(=O)Oc2ccc(CO[N+](=O)[O-])cc2)c(Cl)c1
InChIInChI=1S/C18H17Cl2N5O6/c19-14-7-12(21)8-15(20)16(14)23-17-22-5-6-24(17)10-29-18(26)31-13-3-1-11(2-4-13)9-30-25(27)28/h1-4,7-8H,5-6,9-10,21H2,(H,22,23)
InChIKeyUJPVPKSMZHCNRK-UHFFFAOYSA-N
MW470.27 g/mol
LogP3.54
Rot. Bonds7

About [2-(4-amino-2,6-dichloroanilino)-4,5-dihydroimidazol-1-yl]methyl [4-(nitrooxymethyl)phenyl] carbonate

[2-(4-amino-2,6-dichloroanilino)-4,5-dihydroimidazol-1-yl]methyl [4-(nitrooxymethyl)phenyl] carbonate (PubChem CID 23652875) has the molecular formula C18H17Cl2N5O6 and a molecular weight of 470.27 g/mol. Its IUPAC name is [2-(4-amino-2,6-dichloroanilino)-4,5-dihydroimidazol-1-yl]methyl [4-(nitrooxymethyl)phenyl] carbonate.

Molecular Properties

Compound Name[2-(4-amino-2,6-dichloroanilino)-4,5-dihydroimidazol-1-yl]methyl [4-(nitrooxymethyl)phenyl] carbonate
PubChem CID23652875
Molecular FormulaC18H17Cl2N5O6
Molecular Weight470.27 g/mol
Exact Mass469.06
IUPAC Name[2-(4-amino-2,6-dichloroanilino)-4,5-dihydroimidazol-1-yl]methyl [4-(nitrooxymethyl)phenyl] carbonate
SMILESNc1cc(Cl)c(NC2=NCCN2COC(=O)Oc2ccc(CO[N+](=O)[O-])cc2)c(Cl)c1
InChIInChI=1S/C18H17Cl2N5O6/c19-14-7-12(21)8-15(20)16(14)23-17-22-5-6-24(17)10-29-18(26)31-13-3-1-11(2-4-13)9-30-25(27)28/h1-4,7-8H,5-6,9-10,21H2,(H,22,23)
InChIKeyUJPVPKSMZHCNRK-UHFFFAOYSA-N
XLogP3.54
TPSA141.55 Ų
H-Bond Donors2
H-Bond Acceptors10
Rotatable Bonds7
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500470.27
LogP ≤ 53.54
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 1010

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'aniline', 'substructure': 'N/A'}, {'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}, {'alert_name': 'phenyl_carbonate', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of [2-(4-amino-2,6-dichloroanilino)-4,5-dihydroimidazol-1-yl]methyl [4-(nitrooxymethyl)phenyl] carbonate?
The IUPAC name of [2-(4-amino-2,6-dichloroanilino)-4,5-dihydroimidazol-1-yl]methyl [4-(nitrooxymethyl)phenyl] carbonate (CID 23652875) is [2-(4-amino-2,6-dichloroanilino)-4,5-dihydroimidazol-1-yl]methyl [4-(nitrooxymethyl)phenyl] carbonate.
What is the SMILES notation for [2-(4-amino-2,6-dichloroanilino)-4,5-dihydroimidazol-1-yl]methyl [4-(nitrooxymethyl)phenyl] carbonate?
The canonical SMILES for [2-(4-amino-2,6-dichloroanilino)-4,5-dihydroimidazol-1-yl]methyl [4-(nitrooxymethyl)phenyl] carbonate is Nc1cc(Cl)c(NC2=NCCN2COC(=O)Oc2ccc(CO[N+](=O)[O-])cc2)c(Cl)c1.
What is the InChIKey of [2-(4-amino-2,6-dichloroanilino)-4,5-dihydroimidazol-1-yl]methyl [4-(nitrooxymethyl)phenyl] carbonate?
The InChIKey is UJPVPKSMZHCNRK-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H17Cl2N5O6/c19-14-7-12(21)8-15(20)16(14)23-17-22-5-6-24(17)10-29-18(26)31-13-3-1-11(2-4-13)9-30-25(27)28/h1-4,7-8H,5-6,9-10,21H2,(H,22,23).
What are the key properties of [2-(4-amino-2,6-dichloroanilino)-4,5-dihydroimidazol-1-yl]methyl [4-(nitrooxymethyl)phenyl] carbonate?
[2-(4-amino-2,6-dichloroanilino)-4,5-dihydroimidazol-1-yl]methyl [4-(nitrooxymethyl)phenyl] carbonate has a molecular weight of 470.27 g/mol, XLogP of 3.54, 7 rotatable bonds, 2 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for [2-(4-amino-2,6-dichloroanilino)-4,5-dihydroimidazol-1-yl]methyl [4-(nitrooxymethyl)phenyl] carbonate is sourced from PubChem (CID 23652875), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).