N-[4-[(iminoazaniumylideneamino)methyl]oxolan-3-yl]carbamate

C6H10N4O3 — CID 122437069

IUPACN-[4-[(iminoazaniumylideneamino)methyl]oxolan-3-yl]carbamate
SMILESN=[N+]=NCC1COCC1NC(=O)[O-]
InChIInChI=1S/C6H10N4O3/c7-10-8-1-4-2-13-3-5(4)9-6(11)12/h4-5,7,9H,1-3H2
InChIKeyBXKZJDOSAIRLHT-UHFFFAOYSA-N
MW186.17 g/mol
LogP-1.52
Rot. Bonds3

About N-[4-[(iminoazaniumylideneamino)methyl]oxolan-3-yl]carbamate

N-[4-[(iminoazaniumylideneamino)methyl]oxolan-3-yl]carbamate (PubChem CID 122437069) has the molecular formula C6H10N4O3 and a molecular weight of 186.17 g/mol. Its IUPAC name is N-[4-[(iminoazaniumylideneamino)methyl]oxolan-3-yl]carbamate.

Molecular Properties

Compound NameN-[4-[(iminoazaniumylideneamino)methyl]oxolan-3-yl]carbamate
PubChem CID122437069
Molecular FormulaC6H10N4O3
Molecular Weight186.17 g/mol
Exact Mass186.08
IUPAC NameN-[4-[(iminoazaniumylideneamino)methyl]oxolan-3-yl]carbamate
SMILESN=[N+]=NCC1COCC1NC(=O)[O-]
InChIInChI=1S/C6H10N4O3/c7-10-8-1-4-2-13-3-5(4)9-6(11)12/h4-5,7,9H,1-3H2
InChIKeyBXKZJDOSAIRLHT-UHFFFAOYSA-N
XLogP-1.52
TPSA111.70 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500186.17
LogP ≤ 5-1.52
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'azo_A(324)', 'substructure': 'N/A'}, {'alert_name': 'diazo_group', 'substructure': 'N/A'}, {'alert_name': 'quaternary_nitrogen_3', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of N-[4-[(iminoazaniumylideneamino)methyl]oxolan-3-yl]carbamate?
The IUPAC name of N-[4-[(iminoazaniumylideneamino)methyl]oxolan-3-yl]carbamate (CID 122437069) is N-[4-[(iminoazaniumylideneamino)methyl]oxolan-3-yl]carbamate.
What is the SMILES notation for N-[4-[(iminoazaniumylideneamino)methyl]oxolan-3-yl]carbamate?
The canonical SMILES for N-[4-[(iminoazaniumylideneamino)methyl]oxolan-3-yl]carbamate is N=[N+]=NCC1COCC1NC(=O)[O-].
What is the InChIKey of N-[4-[(iminoazaniumylideneamino)methyl]oxolan-3-yl]carbamate?
The InChIKey is BXKZJDOSAIRLHT-UHFFFAOYSA-N. The full InChI is InChI=1S/C6H10N4O3/c7-10-8-1-4-2-13-3-5(4)9-6(11)12/h4-5,7,9H,1-3H2.
What are the key properties of N-[4-[(iminoazaniumylideneamino)methyl]oxolan-3-yl]carbamate?
N-[4-[(iminoazaniumylideneamino)methyl]oxolan-3-yl]carbamate has a molecular weight of 186.17 g/mol, XLogP of -1.52, 3 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-[4-[(iminoazaniumylideneamino)methyl]oxolan-3-yl]carbamate is sourced from PubChem (CID 122437069), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).