1-amino-N-(1-isocyanatocyclopropyl)cyclohexane-1-carboxamide

C11H17N3O2 — CID 175300296

IUPAC1-amino-N-(1-isocyanatocyclopropyl)cyclohexane-1-carboxamide
SMILESNC1(C(=O)NC2(N=C=O)CC2)CCCCC1
InChIInChI=1S/C11H17N3O2/c12-10(4-2-1-3-5-10)9(16)14-11(6-7-11)13-8-15/h1-7,12H2,(H,14,16)
InChIKeyLMIOXPFVEDPKTQ-UHFFFAOYSA-N
MW223.28 g/mol
LogP0.59
Rot. Bonds3

About 1-amino-N-(1-isocyanatocyclopropyl)cyclohexane-1-carboxamide

1-amino-N-(1-isocyanatocyclopropyl)cyclohexane-1-carboxamide (PubChem CID 175300296) has the molecular formula C11H17N3O2 and a molecular weight of 223.28 g/mol. Its IUPAC name is 1-amino-N-(1-isocyanatocyclopropyl)cyclohexane-1-carboxamide.

Molecular Properties

Compound Name1-amino-N-(1-isocyanatocyclopropyl)cyclohexane-1-carboxamide
PubChem CID175300296
Molecular FormulaC11H17N3O2
Molecular Weight223.28 g/mol
Exact Mass223.13
IUPAC Name1-amino-N-(1-isocyanatocyclopropyl)cyclohexane-1-carboxamide
SMILESNC1(C(=O)NC2(N=C=O)CC2)CCCCC1
InChIInChI=1S/C11H17N3O2/c12-10(4-2-1-3-5-10)9(16)14-11(6-7-11)13-8-15/h1-7,12H2,(H,14,16)
InChIKeyLMIOXPFVEDPKTQ-UHFFFAOYSA-N
XLogP0.59
TPSA84.55 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500223.28
LogP ≤ 50.59
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'isocyanate', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 1-amino-N-(1-isocyanatocyclopropyl)cyclohexane-1-carboxamide?
The IUPAC name of 1-amino-N-(1-isocyanatocyclopropyl)cyclohexane-1-carboxamide (CID 175300296) is 1-amino-N-(1-isocyanatocyclopropyl)cyclohexane-1-carboxamide.
What is the SMILES notation for 1-amino-N-(1-isocyanatocyclopropyl)cyclohexane-1-carboxamide?
The canonical SMILES for 1-amino-N-(1-isocyanatocyclopropyl)cyclohexane-1-carboxamide is NC1(C(=O)NC2(N=C=O)CC2)CCCCC1.
What is the InChIKey of 1-amino-N-(1-isocyanatocyclopropyl)cyclohexane-1-carboxamide?
The InChIKey is LMIOXPFVEDPKTQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H17N3O2/c12-10(4-2-1-3-5-10)9(16)14-11(6-7-11)13-8-15/h1-7,12H2,(H,14,16).
What are the key properties of 1-amino-N-(1-isocyanatocyclopropyl)cyclohexane-1-carboxamide?
1-amino-N-(1-isocyanatocyclopropyl)cyclohexane-1-carboxamide has a molecular weight of 223.28 g/mol, XLogP of 0.59, 3 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-amino-N-(1-isocyanatocyclopropyl)cyclohexane-1-carboxamide is sourced from PubChem (CID 175300296), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).