N-[2-(iminoazaniumylideneamino)ethyl]carbamate

C3H6N4O2 — CID 130406017

IUPACN-[2-(iminoazaniumylideneamino)ethyl]carbamate
SMILESN=[N+]=NCCNC(=O)[O-]
InChIInChI=1S/C3H6N4O2/c4-7-6-2-1-5-3(8)9/h4-5H,1-2H2
InChIKeyZGTZBNMTVYWUGV-UHFFFAOYSA-N
MW130.11 g/mol
LogP-1.53
Rot. Bonds3

About N-[2-(iminoazaniumylideneamino)ethyl]carbamate

N-[2-(iminoazaniumylideneamino)ethyl]carbamate (PubChem CID 130406017) has the molecular formula C3H6N4O2 and a molecular weight of 130.11 g/mol. Its IUPAC name is N-[2-(iminoazaniumylideneamino)ethyl]carbamate.

Molecular Properties

Compound NameN-[2-(iminoazaniumylideneamino)ethyl]carbamate
PubChem CID130406017
Molecular FormulaC3H6N4O2
Molecular Weight130.11 g/mol
Exact Mass130.05
IUPAC NameN-[2-(iminoazaniumylideneamino)ethyl]carbamate
SMILESN=[N+]=NCCNC(=O)[O-]
InChIInChI=1S/C3H6N4O2/c4-7-6-2-1-5-3(8)9/h4-5H,1-2H2
InChIKeyZGTZBNMTVYWUGV-UHFFFAOYSA-N
XLogP-1.53
TPSA102.47 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms9
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500130.11
LogP ≤ 5-1.53
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'azo_A(324)', 'substructure': 'N/A'}, {'alert_name': 'Aliphatic_long_chain', '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-[2-(iminoazaniumylideneamino)ethyl]carbamate?
The IUPAC name of N-[2-(iminoazaniumylideneamino)ethyl]carbamate (CID 130406017) is N-[2-(iminoazaniumylideneamino)ethyl]carbamate.
What is the SMILES notation for N-[2-(iminoazaniumylideneamino)ethyl]carbamate?
The canonical SMILES for N-[2-(iminoazaniumylideneamino)ethyl]carbamate is N=[N+]=NCCNC(=O)[O-].
What is the InChIKey of N-[2-(iminoazaniumylideneamino)ethyl]carbamate?
The InChIKey is ZGTZBNMTVYWUGV-UHFFFAOYSA-N. The full InChI is InChI=1S/C3H6N4O2/c4-7-6-2-1-5-3(8)9/h4-5H,1-2H2.
What are the key properties of N-[2-(iminoazaniumylideneamino)ethyl]carbamate?
N-[2-(iminoazaniumylideneamino)ethyl]carbamate has a molecular weight of 130.11 g/mol, XLogP of -1.53, 3 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-[2-(iminoazaniumylideneamino)ethyl]carbamate is sourced from PubChem (CID 130406017), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).