[(3-methyl-3-nitrobutan-2-ylidene)amino] N-methylcarbamate

C7H13N3O4 — CID 30150

IUPAC[(3-methyl-3-nitrobutan-2-ylidene)amino] N-methylcarbamate
SMILESCNC(=O)ON=C(C)C(C)(C)[N+](=O)[O-]
InChIInChI=1S/C7H13N3O4/c1-5(7(2,3)10(12)13)9-14-6(11)8-4/h1-4H3,(H,8,11)
InChIKeyAOPFWACZRPAAQD-UHFFFAOYSA-N
MW203.20 g/mol
LogP0.77
Rot. Bonds3

About [(3-methyl-3-nitrobutan-2-ylidene)amino] N-methylcarbamate

[(3-methyl-3-nitrobutan-2-ylidene)amino] N-methylcarbamate (PubChem CID 30150) has the molecular formula C7H13N3O4 and a molecular weight of 203.20 g/mol. Its IUPAC name is [(3-methyl-3-nitrobutan-2-ylidene)amino] N-methylcarbamate.

Molecular Properties

Compound Name[(3-methyl-3-nitrobutan-2-ylidene)amino] N-methylcarbamate
PubChem CID30150
Molecular FormulaC7H13N3O4
Molecular Weight203.20 g/mol
Exact Mass203.09
IUPAC Name[(3-methyl-3-nitrobutan-2-ylidene)amino] N-methylcarbamate
SMILESCNC(=O)ON=C(C)C(C)(C)[N+](=O)[O-]
InChIInChI=1S/C7H13N3O4/c1-5(7(2,3)10(12)13)9-14-6(11)8-4/h1-4H3,(H,8,11)
InChIKeyAOPFWACZRPAAQD-UHFFFAOYSA-N
XLogP0.77
TPSA93.83 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500203.20
LogP ≤ 50.77
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'oxime_2', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of [(3-methyl-3-nitrobutan-2-ylidene)amino] N-methylcarbamate?
The IUPAC name of [(3-methyl-3-nitrobutan-2-ylidene)amino] N-methylcarbamate (CID 30150) is [(3-methyl-3-nitrobutan-2-ylidene)amino] N-methylcarbamate.
What is the SMILES notation for [(3-methyl-3-nitrobutan-2-ylidene)amino] N-methylcarbamate?
The canonical SMILES for [(3-methyl-3-nitrobutan-2-ylidene)amino] N-methylcarbamate is CNC(=O)ON=C(C)C(C)(C)[N+](=O)[O-].
What is the InChIKey of [(3-methyl-3-nitrobutan-2-ylidene)amino] N-methylcarbamate?
The InChIKey is AOPFWACZRPAAQD-UHFFFAOYSA-N. The full InChI is InChI=1S/C7H13N3O4/c1-5(7(2,3)10(12)13)9-14-6(11)8-4/h1-4H3,(H,8,11).
What are the key properties of [(3-methyl-3-nitrobutan-2-ylidene)amino] N-methylcarbamate?
[(3-methyl-3-nitrobutan-2-ylidene)amino] N-methylcarbamate has a molecular weight of 203.20 g/mol, XLogP of 0.77, 3 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [(3-methyl-3-nitrobutan-2-ylidene)amino] N-methylcarbamate is sourced from PubChem (CID 30150), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).