N-[1-(N'-hydroxycarbamimidoyl)cyclohexyl]bicyclo[4.2.0]octa-1,3,5-triene-7-carboxamide

C16H21N3O2 — CID 77136013

IUPACN-[1-(N'-hydroxycarbamimidoyl)cyclohexyl]bicyclo[4.2.0]octa-1,3,5-triene-7-carboxamide
SMILESNC(=NO)C1(NC(=O)C2Cc3ccccc32)CCCCC1
InChIInChI=1S/C16H21N3O2/c17-15(19-21)16(8-4-1-5-9-16)18-14(20)13-10-11-6-2-3-7-12(11)13/h2-3,6-7,13,21H,1,4-5,8-10H2,(H2,17,19)(H,18,20)
InChIKeyFUDXFMOXRQRUOB-UHFFFAOYSA-N
MW287.36 g/mol
LogP1.89
Rot. Bonds3

About N-[1-(N'-hydroxycarbamimidoyl)cyclohexyl]bicyclo[4.2.0]octa-1,3,5-triene-7-carboxamide

N-[1-(N'-hydroxycarbamimidoyl)cyclohexyl]bicyclo[4.2.0]octa-1,3,5-triene-7-carboxamide (PubChem CID 77136013) has the molecular formula C16H21N3O2 and a molecular weight of 287.36 g/mol. Its IUPAC name is N-[1-(N'-hydroxycarbamimidoyl)cyclohexyl]bicyclo[4.2.0]octa-1,3,5-triene-7-carboxamide.

Molecular Properties

Compound NameN-[1-(N'-hydroxycarbamimidoyl)cyclohexyl]bicyclo[4.2.0]octa-1,3,5-triene-7-carboxamide
PubChem CID77136013
Molecular FormulaC16H21N3O2
Molecular Weight287.36 g/mol
Exact Mass287.16
IUPAC NameN-[1-(N'-hydroxycarbamimidoyl)cyclohexyl]bicyclo[4.2.0]octa-1,3,5-triene-7-carboxamide
SMILESNC(=NO)C1(NC(=O)C2Cc3ccccc32)CCCCC1
InChIInChI=1S/C16H21N3O2/c17-15(19-21)16(8-4-1-5-9-16)18-14(20)13-10-11-6-2-3-7-12(11)13/h2-3,6-7,13,21H,1,4-5,8-10H2,(H2,17,19)(H,18,20)
InChIKeyFUDXFMOXRQRUOB-UHFFFAOYSA-N
XLogP1.89
TPSA87.71 Ų
H-Bond Donors3
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500287.36
LogP ≤ 51.89
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'imine_2', 'substructure': 'N/A'}, {'alert_name': 'oxime_1', '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-[1-(N'-hydroxycarbamimidoyl)cyclohexyl]bicyclo[4.2.0]octa-1,3,5-triene-7-carboxamide?
The IUPAC name of N-[1-(N'-hydroxycarbamimidoyl)cyclohexyl]bicyclo[4.2.0]octa-1,3,5-triene-7-carboxamide (CID 77136013) is N-[1-(N'-hydroxycarbamimidoyl)cyclohexyl]bicyclo[4.2.0]octa-1,3,5-triene-7-carboxamide.
What is the SMILES notation for N-[1-(N'-hydroxycarbamimidoyl)cyclohexyl]bicyclo[4.2.0]octa-1,3,5-triene-7-carboxamide?
The canonical SMILES for N-[1-(N'-hydroxycarbamimidoyl)cyclohexyl]bicyclo[4.2.0]octa-1,3,5-triene-7-carboxamide is NC(=NO)C1(NC(=O)C2Cc3ccccc32)CCCCC1.
What is the InChIKey of N-[1-(N'-hydroxycarbamimidoyl)cyclohexyl]bicyclo[4.2.0]octa-1,3,5-triene-7-carboxamide?
The InChIKey is FUDXFMOXRQRUOB-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H21N3O2/c17-15(19-21)16(8-4-1-5-9-16)18-14(20)13-10-11-6-2-3-7-12(11)13/h2-3,6-7,13,21H,1,4-5,8-10H2,(H2,17,19)(H,18,20).
What are the key properties of N-[1-(N'-hydroxycarbamimidoyl)cyclohexyl]bicyclo[4.2.0]octa-1,3,5-triene-7-carboxamide?
N-[1-(N'-hydroxycarbamimidoyl)cyclohexyl]bicyclo[4.2.0]octa-1,3,5-triene-7-carboxamide has a molecular weight of 287.36 g/mol, XLogP of 1.89, 3 rotatable bonds, 3 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for N-[1-(N'-hydroxycarbamimidoyl)cyclohexyl]bicyclo[4.2.0]octa-1,3,5-triene-7-carboxamide is sourced from PubChem (CID 77136013), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).