N-(1-but-3-ynylimidazolidin-2-ylidene)nitramide

C7H10N4O2 — CID 139622045

IUPACN-(1-but-3-ynylimidazolidin-2-ylidene)nitramide
SMILESC#CCCN1CCNC1=N[N+](=O)[O-]
InChIInChI=1S/C7H10N4O2/c1-2-3-5-10-6-4-8-7(10)9-11(12)13/h1H,3-6H2,(H,8,9)
InChIKeyIJBPGWBNGRSQPA-UHFFFAOYSA-N
MW182.18 g/mol
LogP-0.54
Rot. Bonds3

About N-(1-but-3-ynylimidazolidin-2-ylidene)nitramide

N-(1-but-3-ynylimidazolidin-2-ylidene)nitramide (PubChem CID 139622045) has the molecular formula C7H10N4O2 and a molecular weight of 182.18 g/mol. Its IUPAC name is N-(1-but-3-ynylimidazolidin-2-ylidene)nitramide.

Molecular Properties

Compound NameN-(1-but-3-ynylimidazolidin-2-ylidene)nitramide
PubChem CID139622045
Molecular FormulaC7H10N4O2
Molecular Weight182.18 g/mol
Exact Mass182.08
IUPAC NameN-(1-but-3-ynylimidazolidin-2-ylidene)nitramide
SMILESC#CCCN1CCNC1=N[N+](=O)[O-]
InChIInChI=1S/C7H10N4O2/c1-2-3-5-10-6-4-8-7(10)9-11(12)13/h1H,3-6H2,(H,8,9)
InChIKeyIJBPGWBNGRSQPA-UHFFFAOYSA-N
XLogP-0.54
TPSA70.77 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500182.18
LogP ≤ 5-0.54
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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'}, {'alert_name': 'triple_bond', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of N-(1-but-3-ynylimidazolidin-2-ylidene)nitramide?
The IUPAC name of N-(1-but-3-ynylimidazolidin-2-ylidene)nitramide (CID 139622045) is N-(1-but-3-ynylimidazolidin-2-ylidene)nitramide.
What is the SMILES notation for N-(1-but-3-ynylimidazolidin-2-ylidene)nitramide?
The canonical SMILES for N-(1-but-3-ynylimidazolidin-2-ylidene)nitramide is C#CCCN1CCNC1=N[N+](=O)[O-].
What is the InChIKey of N-(1-but-3-ynylimidazolidin-2-ylidene)nitramide?
The InChIKey is IJBPGWBNGRSQPA-UHFFFAOYSA-N. The full InChI is InChI=1S/C7H10N4O2/c1-2-3-5-10-6-4-8-7(10)9-11(12)13/h1H,3-6H2,(H,8,9).
What are the key properties of N-(1-but-3-ynylimidazolidin-2-ylidene)nitramide?
N-(1-but-3-ynylimidazolidin-2-ylidene)nitramide has a molecular weight of 182.18 g/mol, XLogP of -0.54, 3 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for N-(1-but-3-ynylimidazolidin-2-ylidene)nitramide is sourced from PubChem (CID 139622045), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).