N,N-dimethyl-2-nitroimino-3-(oxolan-3-ylmethyl)-1,3-diazinane-1-carboxamide

C12H21N5O4 — CID 139678421

IUPACN,N-dimethyl-2-nitroimino-3-(oxolan-3-ylmethyl)-1,3-diazinane-1-carboxamide
SMILESCN(C)C(=O)N1CCCN(CC2CCOC2)C1=N[N+](=O)[O-]
InChIInChI=1S/C12H21N5O4/c1-14(2)12(18)16-6-3-5-15(11(16)13-17(19)20)8-10-4-7-21-9-10/h10H,3-9H2,1-2H3
InChIKeyRMGIIMAWQFVLGC-UHFFFAOYSA-N
MW299.33 g/mol
LogP0.26
Rot. Bonds3

About N,N-dimethyl-2-nitroimino-3-(oxolan-3-ylmethyl)-1,3-diazinane-1-carboxamide

N,N-dimethyl-2-nitroimino-3-(oxolan-3-ylmethyl)-1,3-diazinane-1-carboxamide (PubChem CID 139678421) has the molecular formula C12H21N5O4 and a molecular weight of 299.33 g/mol. Its IUPAC name is N,N-dimethyl-2-nitroimino-3-(oxolan-3-ylmethyl)-1,3-diazinane-1-carboxamide.

Molecular Properties

Compound NameN,N-dimethyl-2-nitroimino-3-(oxolan-3-ylmethyl)-1,3-diazinane-1-carboxamide
PubChem CID139678421
Molecular FormulaC12H21N5O4
Molecular Weight299.33 g/mol
Exact Mass299.16
IUPAC NameN,N-dimethyl-2-nitroimino-3-(oxolan-3-ylmethyl)-1,3-diazinane-1-carboxamide
SMILESCN(C)C(=O)N1CCCN(CC2CCOC2)C1=N[N+](=O)[O-]
InChIInChI=1S/C12H21N5O4/c1-14(2)12(18)16-6-3-5-15(11(16)13-17(19)20)8-10-4-7-21-9-10/h10H,3-9H2,1-2H3
InChIKeyRMGIIMAWQFVLGC-UHFFFAOYSA-N
XLogP0.26
TPSA91.52 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500299.33
LogP ≤ 50.26
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'N-nitroso', '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 N,N-dimethyl-2-nitroimino-3-(oxolan-3-ylmethyl)-1,3-diazinane-1-carboxamide?
The IUPAC name of N,N-dimethyl-2-nitroimino-3-(oxolan-3-ylmethyl)-1,3-diazinane-1-carboxamide (CID 139678421) is N,N-dimethyl-2-nitroimino-3-(oxolan-3-ylmethyl)-1,3-diazinane-1-carboxamide.
What is the SMILES notation for N,N-dimethyl-2-nitroimino-3-(oxolan-3-ylmethyl)-1,3-diazinane-1-carboxamide?
The canonical SMILES for N,N-dimethyl-2-nitroimino-3-(oxolan-3-ylmethyl)-1,3-diazinane-1-carboxamide is CN(C)C(=O)N1CCCN(CC2CCOC2)C1=N[N+](=O)[O-].
What is the InChIKey of N,N-dimethyl-2-nitroimino-3-(oxolan-3-ylmethyl)-1,3-diazinane-1-carboxamide?
The InChIKey is RMGIIMAWQFVLGC-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H21N5O4/c1-14(2)12(18)16-6-3-5-15(11(16)13-17(19)20)8-10-4-7-21-9-10/h10H,3-9H2,1-2H3.
What are the key properties of N,N-dimethyl-2-nitroimino-3-(oxolan-3-ylmethyl)-1,3-diazinane-1-carboxamide?
N,N-dimethyl-2-nitroimino-3-(oxolan-3-ylmethyl)-1,3-diazinane-1-carboxamide has a molecular weight of 299.33 g/mol, XLogP of 0.26, 3 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N,N-dimethyl-2-nitroimino-3-(oxolan-3-ylmethyl)-1,3-diazinane-1-carboxamide is sourced from PubChem (CID 139678421), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).