[(1R)-1-(5,8-dihydroxy-1,4-dioxonaphthalen-2-yl)-4-methylpent-3-enyl] N-(4-nitrophenyl)carbamate

C23H20N2O8 — CID 46191195

IUPAC[(1R)-1-(5,8-dihydroxy-1,4-dioxonaphthalen-2-yl)-4-methylpent-3-enyl] N-(4-nitrophenyl)carbamate
SMILESCC(C)=CC[C@@H](OC(=O)Nc1ccc([N+](=O)[O-])cc1)C1=CC(=O)c2c(O)ccc(O)c2C1=O
InChIInChI=1S/C23H20N2O8/c1-12(2)3-10-19(33-23(30)24-13-4-6-14(7-5-13)25(31)32)15-11-18(28)20-16(26)8-9-17(27)21(20)22(15)29/h3-9,11,19,26-27H,10H2,1-2H3,(H,24,30)/t19-/m1/s1
InChIKeyXXMGBMIJZSAWQX-LJQANCHMSA-N
MW452.42 g/mol
LogP4.28
Rot. Bonds6

About [(1R)-1-(5,8-dihydroxy-1,4-dioxonaphthalen-2-yl)-4-methylpent-3-enyl] N-(4-nitrophenyl)carbamate

[(1R)-1-(5,8-dihydroxy-1,4-dioxonaphthalen-2-yl)-4-methylpent-3-enyl] N-(4-nitrophenyl)carbamate (PubChem CID 46191195) has the molecular formula C23H20N2O8 and a molecular weight of 452.42 g/mol. Its IUPAC name is [(1R)-1-(5,8-dihydroxy-1,4-dioxonaphthalen-2-yl)-4-methylpent-3-enyl] N-(4-nitrophenyl)carbamate.

Molecular Properties

Compound Name[(1R)-1-(5,8-dihydroxy-1,4-dioxonaphthalen-2-yl)-4-methylpent-3-enyl] N-(4-nitrophenyl)carbamate
PubChem CID46191195
Molecular FormulaC23H20N2O8
Molecular Weight452.42 g/mol
Exact Mass452.12
IUPAC Name[(1R)-1-(5,8-dihydroxy-1,4-dioxonaphthalen-2-yl)-4-methylpent-3-enyl] N-(4-nitrophenyl)carbamate
SMILESCC(C)=CC[C@@H](OC(=O)Nc1ccc([N+](=O)[O-])cc1)C1=CC(=O)c2c(O)ccc(O)c2C1=O
InChIInChI=1S/C23H20N2O8/c1-12(2)3-10-19(33-23(30)24-13-4-6-14(7-5-13)25(31)32)15-11-18(28)20-16(26)8-9-17(27)21(20)22(15)29/h3-9,11,19,26-27H,10H2,1-2H3,(H,24,30)/t19-/m1/s1
InChIKeyXXMGBMIJZSAWQX-LJQANCHMSA-N
XLogP4.28
TPSA156.07 Ų
H-Bond Donors3
H-Bond Acceptors8
Rotatable Bonds6
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500452.42
LogP ≤ 54.28
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'quinone_A(370)', 'substructure': 'N/A'}, {'alert_name': 'ene_one_D(1)', 'substructure': 'N/A'}, {'alert_name': 'hydroquinone', 'substructure': 'N/A'}, {'alert_name': 'isolated_alkene', 'substructure': 'N/A'}, {'alert_name': 'nitro_group', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of [(1R)-1-(5,8-dihydroxy-1,4-dioxonaphthalen-2-yl)-4-methylpent-3-enyl] N-(4-nitrophenyl)carbamate?
The IUPAC name of [(1R)-1-(5,8-dihydroxy-1,4-dioxonaphthalen-2-yl)-4-methylpent-3-enyl] N-(4-nitrophenyl)carbamate (CID 46191195) is [(1R)-1-(5,8-dihydroxy-1,4-dioxonaphthalen-2-yl)-4-methylpent-3-enyl] N-(4-nitrophenyl)carbamate.
What is the SMILES notation for [(1R)-1-(5,8-dihydroxy-1,4-dioxonaphthalen-2-yl)-4-methylpent-3-enyl] N-(4-nitrophenyl)carbamate?
The canonical SMILES for [(1R)-1-(5,8-dihydroxy-1,4-dioxonaphthalen-2-yl)-4-methylpent-3-enyl] N-(4-nitrophenyl)carbamate is CC(C)=CC[C@@H](OC(=O)Nc1ccc([N+](=O)[O-])cc1)C1=CC(=O)c2c(O)ccc(O)c2C1=O.
What is the InChIKey of [(1R)-1-(5,8-dihydroxy-1,4-dioxonaphthalen-2-yl)-4-methylpent-3-enyl] N-(4-nitrophenyl)carbamate?
The InChIKey is XXMGBMIJZSAWQX-LJQANCHMSA-N. The full InChI is InChI=1S/C23H20N2O8/c1-12(2)3-10-19(33-23(30)24-13-4-6-14(7-5-13)25(31)32)15-11-18(28)20-16(26)8-9-17(27)21(20)22(15)29/h3-9,11,19,26-27H,10H2,1-2H3,(H,24,30)/t19-/m1/s1.
What are the key properties of [(1R)-1-(5,8-dihydroxy-1,4-dioxonaphthalen-2-yl)-4-methylpent-3-enyl] N-(4-nitrophenyl)carbamate?
[(1R)-1-(5,8-dihydroxy-1,4-dioxonaphthalen-2-yl)-4-methylpent-3-enyl] N-(4-nitrophenyl)carbamate has a molecular weight of 452.42 g/mol, XLogP of 4.28, 6 rotatable bonds, 3 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for [(1R)-1-(5,8-dihydroxy-1,4-dioxonaphthalen-2-yl)-4-methylpent-3-enyl] N-(4-nitrophenyl)carbamate is sourced from PubChem (CID 46191195), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).