3-(3-bicyclo[4.2.0]octa-1(6),2,4-trienyl)-3-iminopropanamide

C11H12N2O — CID 90776813

IUPAC3-(3-bicyclo[4.2.0]octa-1(6),2,4-trienyl)-3-iminopropanamide
SMILES[H]/N=C(\CC(N)=O)c1ccc2c(c1)CC2
InChIInChI=1S/C11H12N2O/c12-10(6-11(13)14)9-4-2-7-1-3-8(7)5-9/h2,4-5,12H,1,3,6H2,(H2,13,14)/b12-10+
InChIKeyIHPTUTWXQCQJFS-ZRDIBKRKSA-N
MW188.23 g/mol
LogP1.03
Rot. Bonds3

About 3-(3-bicyclo[4.2.0]octa-1(6),2,4-trienyl)-3-iminopropanamide

3-(3-bicyclo[4.2.0]octa-1(6),2,4-trienyl)-3-iminopropanamide (PubChem CID 90776813) has the molecular formula C11H12N2O and a molecular weight of 188.23 g/mol. Its IUPAC name is 3-(3-bicyclo[4.2.0]octa-1(6),2,4-trienyl)-3-iminopropanamide.

Molecular Properties

Compound Name3-(3-bicyclo[4.2.0]octa-1(6),2,4-trienyl)-3-iminopropanamide
PubChem CID90776813
Molecular FormulaC11H12N2O
Molecular Weight188.23 g/mol
Exact Mass188.09
IUPAC Name3-(3-bicyclo[4.2.0]octa-1(6),2,4-trienyl)-3-iminopropanamide
SMILES[H]/N=C(\CC(N)=O)c1ccc2c(c1)CC2
InChIInChI=1S/C11H12N2O/c12-10(6-11(13)14)9-4-2-7-1-3-8(7)5-9/h2,4-5,12H,1,3,6H2,(H2,13,14)/b12-10+
InChIKeyIHPTUTWXQCQJFS-ZRDIBKRKSA-N
XLogP1.03
TPSA66.94 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500188.23
LogP ≤ 51.03
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Related Compounds

N-(2-amino-2-oxoethyl)-2,3-dihydro-1H-indene-5-carboxamide
CID 9295424
5,6,7,8-tetrahydronaphthalene-2-carboxamide
CID 25958
ethyl 3-(3-bicyclo[4.2.0]octa-1(6),2,4-trienyl)-3-oxopropanoate
CID 91173262
2-[7-[(4-carbamimidoylphenyl)carbamoyl]-3,4-dihydro-1H-isoquinolin-2-yl]acetic acid
CID 19048934
1,2,3,4-tetrahydroisoquinoline-6-carboximidamide
CID 54411310
5,6,7,8-tetrahydronaphthalene-2-carbonyloxymethyl 5,6,7,8-tetrahydronaphthalene-2-carboxylate
CID 118313504
2-(5,6,7,8-tetrahydronaphthalen-2-yl)acetamide
CID 25653
bicyclo[4.2.0]octa-1(6),2,4-trien-3-amine
CID 11116040
N-(2-carbamimidoyl-3,4-dihydro-1H-isoquinolin-6-yl)-4-chlorobenzamide
CID 171346481
2-[(2R)-1-(2,3-dihydro-1H-indene-5-carbonyl)piperidin-2-yl]acetamide
CID 95293673
N-(2-aminoethyl)-5,6,7,8-tetrahydronaphthalene-2-carboxamide;hydrochloride
CID 119382194
bicyclo[4.2.0]octa-1(6),2,4-trien-3-amine;hydrochloride
CID 91844882

Frequently Asked Questions

What is the IUPAC name of 3-(3-bicyclo[4.2.0]octa-1(6),2,4-trienyl)-3-iminopropanamide?
The IUPAC name of 3-(3-bicyclo[4.2.0]octa-1(6),2,4-trienyl)-3-iminopropanamide (CID 90776813) is 3-(3-bicyclo[4.2.0]octa-1(6),2,4-trienyl)-3-iminopropanamide.
What is the SMILES notation for 3-(3-bicyclo[4.2.0]octa-1(6),2,4-trienyl)-3-iminopropanamide?
The canonical SMILES for 3-(3-bicyclo[4.2.0]octa-1(6),2,4-trienyl)-3-iminopropanamide is [H]/N=C(\CC(N)=O)c1ccc2c(c1)CC2.
What is the InChIKey of 3-(3-bicyclo[4.2.0]octa-1(6),2,4-trienyl)-3-iminopropanamide?
The InChIKey is IHPTUTWXQCQJFS-ZRDIBKRKSA-N. The full InChI is InChI=1S/C11H12N2O/c12-10(6-11(13)14)9-4-2-7-1-3-8(7)5-9/h2,4-5,12H,1,3,6H2,(H2,13,14)/b12-10+.
What are the key properties of 3-(3-bicyclo[4.2.0]octa-1(6),2,4-trienyl)-3-iminopropanamide?
3-(3-bicyclo[4.2.0]octa-1(6),2,4-trienyl)-3-iminopropanamide has a molecular weight of 188.23 g/mol, XLogP of 1.03, 3 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(3-bicyclo[4.2.0]octa-1(6),2,4-trienyl)-3-iminopropanamide is sourced from PubChem (CID 90776813), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).