tert-butyl (2-methylpropan-2-yl)oxycarbonyl carbonate;tert-butyl N-[2-[(3-nitro-2-pyridinyl)amino]ethyl]carbamate;N'-(3-nitro-2-pyridinyl)ethane-1,2-diamine

C29H46N8O11 — CID 159512909

IUPACtert-butyl (2-methylpropan-2-yl)oxycarbonyl carbonate;tert-butyl N-[2-[(3-nitro-2-pyridinyl)amino]ethyl]carbamate;N'-(3-nitro-2-pyridinyl)ethane-1,2-diamine
SMILESCC(C)(C)OC(=O)NCCNc1ncccc1[N+](=O)[O-].CC(C)(C)OC(=O)OC(=O)OC(C)(C)C.NCCNc1ncccc1[N+](=O)[O-]
InChIInChI=1S/C12H18N4O4.C10H18O5.C7H10N4O2/c1-12(2,3)20-11(17)15-8-7-14-10-9(16(18)19)5-4-6-13-10;1-9(2,3)14-7(11)13-8(12)15-10(4,5)6;8-3-5-10-7-6(11(12)13)2-1-4-9-7/h4-6H,7-8H2,1-3H3,(H,13,14)(H,15,17);1-6H3;1-2,4H,3,5,8H2,(H,9,10)
InChIKeyMAVCJYLVOZLUQN-UHFFFAOYSA-N
MW682.73 g/mol
LogP5.16
Rot. Bonds9

About tert-butyl (2-methylpropan-2-yl)oxycarbonyl carbonate;tert-butyl N-[2-[(3-nitro-2-pyridinyl)amino]ethyl]carbamate;N'-(3-nitro-2-pyridinyl)ethane-1,2-diamine

tert-butyl (2-methylpropan-2-yl)oxycarbonyl carbonate;tert-butyl N-[2-[(3-nitro-2-pyridinyl)amino]ethyl]carbamate;N'-(3-nitro-2-pyridinyl)ethane-1,2-diamine (PubChem CID 159512909) has the molecular formula C29H46N8O11 and a molecular weight of 682.73 g/mol. Its IUPAC name is tert-butyl (2-methylpropan-2-yl)oxycarbonyl carbonate;tert-butyl N-[2-[(3-nitro-2-pyridinyl)amino]ethyl]carbamate;N'-(3-nitro-2-pyridinyl)ethane-1,2-diamine.

Molecular Properties

Compound Nametert-butyl (2-methylpropan-2-yl)oxycarbonyl carbonate;tert-butyl N-[2-[(3-nitro-2-pyridinyl)amino]ethyl]carbamate;N'-(3-nitro-2-pyridinyl)ethane-1,2-diamine
PubChem CID159512909
Molecular FormulaC29H46N8O11
Molecular Weight682.73 g/mol
Exact Mass682.33
IUPAC Nametert-butyl (2-methylpropan-2-yl)oxycarbonyl carbonate;tert-butyl N-[2-[(3-nitro-2-pyridinyl)amino]ethyl]carbamate;N'-(3-nitro-2-pyridinyl)ethane-1,2-diamine
SMILESCC(C)(C)OC(=O)NCCNc1ncccc1[N+](=O)[O-].CC(C)(C)OC(=O)OC(=O)OC(C)(C)C.NCCNc1ncccc1[N+](=O)[O-]
InChIInChI=1S/C12H18N4O4.C10H18O5.C7H10N4O2/c1-12(2,3)20-11(17)15-8-7-14-10-9(16(18)19)5-4-6-13-10;1-9(2,3)14-7(11)13-8(12)15-10(4,5)6;8-3-5-10-7-6(11(12)13)2-1-4-9-7/h4-6H,7-8H2,1-3H3,(H,13,14)(H,15,17);1-6H3;1-2,4H,3,5,8H2,(H,9,10)
InChIKeyMAVCJYLVOZLUQN-UHFFFAOYSA-N
XLogP5.16
TPSA262.30 Ų
H-Bond Donors4
H-Bond Acceptors16
Rotatable Bonds9
Heavy Atoms48
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 500682.73
LogP ≤ 55.16
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 1016

Computed Properties (RDKit)

Structural Alerts{'alert_name': '>_2_ester_groups', 'substructure': 'N/A'}, {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'beta-keto/anhydride', '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

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Frequently Asked Questions

What is the IUPAC name of tert-butyl (2-methylpropan-2-yl)oxycarbonyl carbonate;tert-butyl N-[2-[(3-nitro-2-pyridinyl)amino]ethyl]carbamate;N'-(3-nitro-2-pyridinyl)ethane-1,2-diamine?
The IUPAC name of tert-butyl (2-methylpropan-2-yl)oxycarbonyl carbonate;tert-butyl N-[2-[(3-nitro-2-pyridinyl)amino]ethyl]carbamate;N'-(3-nitro-2-pyridinyl)ethane-1,2-diamine (CID 159512909) is tert-butyl (2-methylpropan-2-yl)oxycarbonyl carbonate;tert-butyl N-[2-[(3-nitro-2-pyridinyl)amino]ethyl]carbamate;N'-(3-nitro-2-pyridinyl)ethane-1,2-diamine.
What is the SMILES notation for tert-butyl (2-methylpropan-2-yl)oxycarbonyl carbonate;tert-butyl N-[2-[(3-nitro-2-pyridinyl)amino]ethyl]carbamate;N'-(3-nitro-2-pyridinyl)ethane-1,2-diamine?
The canonical SMILES for tert-butyl (2-methylpropan-2-yl)oxycarbonyl carbonate;tert-butyl N-[2-[(3-nitro-2-pyridinyl)amino]ethyl]carbamate;N'-(3-nitro-2-pyridinyl)ethane-1,2-diamine is CC(C)(C)OC(=O)NCCNc1ncccc1[N+](=O)[O-].CC(C)(C)OC(=O)OC(=O)OC(C)(C)C.NCCNc1ncccc1[N+](=O)[O-].
What is the InChIKey of tert-butyl (2-methylpropan-2-yl)oxycarbonyl carbonate;tert-butyl N-[2-[(3-nitro-2-pyridinyl)amino]ethyl]carbamate;N'-(3-nitro-2-pyridinyl)ethane-1,2-diamine?
The InChIKey is MAVCJYLVOZLUQN-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H18N4O4.C10H18O5.C7H10N4O2/c1-12(2,3)20-11(17)15-8-7-14-10-9(16(18)19)5-4-6-13-10;1-9(2,3)14-7(11)13-8(12)15-10(4,5)6;8-3-5-10-7-6(11(12)13)2-1-4-9-7/h4-6H,7-8H2,1-3H3,(H,13,14)(H,15,17);1-6H3;1-2,4H,3,5,8H2,(H,9,10).
What are the key properties of tert-butyl (2-methylpropan-2-yl)oxycarbonyl carbonate;tert-butyl N-[2-[(3-nitro-2-pyridinyl)amino]ethyl]carbamate;N'-(3-nitro-2-pyridinyl)ethane-1,2-diamine?
tert-butyl (2-methylpropan-2-yl)oxycarbonyl carbonate;tert-butyl N-[2-[(3-nitro-2-pyridinyl)amino]ethyl]carbamate;N'-(3-nitro-2-pyridinyl)ethane-1,2-diamine has a molecular weight of 682.73 g/mol, XLogP of 5.16, 9 rotatable bonds, 4 hydrogen bond donors, and 16 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl (2-methylpropan-2-yl)oxycarbonyl carbonate;tert-butyl N-[2-[(3-nitro-2-pyridinyl)amino]ethyl]carbamate;N'-(3-nitro-2-pyridinyl)ethane-1,2-diamine is sourced from PubChem (CID 159512909), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).