N-[(E)-but-2-en-2-yl]-1-formylcyclopropane-1-carboxamide

C9H13NO2 — CID 171505570

IUPACN-[(E)-but-2-en-2-yl]-1-formylcyclopropane-1-carboxamide
SMILESC/C=C(\C)NC(=O)C1(C=O)CC1
InChIInChI=1S/C9H13NO2/c1-3-7(2)10-8(12)9(6-11)4-5-9/h3,6H,4-5H2,1-2H3,(H,10,12)/b7-3+
InChIKeyFYNZDZUFCNSBGH-XVNBXDOJSA-N
MW167.21 g/mol
LogP1.01
Rot. Bonds3

About N-[(E)-but-2-en-2-yl]-1-formylcyclopropane-1-carboxamide

N-[(E)-but-2-en-2-yl]-1-formylcyclopropane-1-carboxamide (PubChem CID 171505570) has the molecular formula C9H13NO2 and a molecular weight of 167.21 g/mol. Its IUPAC name is N-[(E)-but-2-en-2-yl]-1-formylcyclopropane-1-carboxamide.

Molecular Properties

Compound NameN-[(E)-but-2-en-2-yl]-1-formylcyclopropane-1-carboxamide
PubChem CID171505570
Molecular FormulaC9H13NO2
Molecular Weight167.21 g/mol
Exact Mass167.09
IUPAC NameN-[(E)-but-2-en-2-yl]-1-formylcyclopropane-1-carboxamide
SMILESC/C=C(\C)NC(=O)C1(C=O)CC1
InChIInChI=1S/C9H13NO2/c1-3-7(2)10-8(12)9(6-11)4-5-9/h3,6H,4-5H2,1-2H3,(H,10,12)/b7-3+
InChIKeyFYNZDZUFCNSBGH-XVNBXDOJSA-N
XLogP1.01
TPSA46.17 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms12
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500167.21
LogP ≤ 51.01
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'aldehyde', 'substructure': 'N/A'}, {'alert_name': 'beta-keto/anhydride', 'substructure': 'N/A'}

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Related Compounds

1-(but-2-en-2-ylcarbamoyl)cyclopropane-1-carboxylic acid
CID 123956596
dimethyl 1,4-diformylcyclohexane-1,4-dicarboxylate
CID 15656318
1-[(1Z,3E)-1,4-diamino-4-methoxybuta-1,3-dienyl]cyclopropane-1-carbaldehyde;methanol
CID 155587386
(E)-N-[(E)-but-2-en-2-yl]-2-methylbut-2-enamide
CID 143664915
(Z)-N-[(Z)-but-2-en-2-yl]but-2-enamide
CID 130459282
N-[(E)-but-2-en-2-yl]cyclohexanecarboxamide
CID 23629184
(Z)-N-prop-1-en-2-ylbut-2-en-2-amine
CID 142199904
acetaldehyde;methanol
CID 19366238
(1-formylcyclopropyl) acetate
CID 155705215
1-ethenyl-N-ethylcyclopropane-1-carboxamide
CID 176664996
methyl 1-(2-chloroprop-1-enyl)cyclopropane-1-carboxylate
CID 141128148
[3-(but-2-en-2-ylcarbamoyl)cycloheptyl] formate
CID 91321320

Frequently Asked Questions

What is the IUPAC name of N-[(E)-but-2-en-2-yl]-1-formylcyclopropane-1-carboxamide?
The IUPAC name of N-[(E)-but-2-en-2-yl]-1-formylcyclopropane-1-carboxamide (CID 171505570) is N-[(E)-but-2-en-2-yl]-1-formylcyclopropane-1-carboxamide.
What is the SMILES notation for N-[(E)-but-2-en-2-yl]-1-formylcyclopropane-1-carboxamide?
The canonical SMILES for N-[(E)-but-2-en-2-yl]-1-formylcyclopropane-1-carboxamide is C/C=C(\C)NC(=O)C1(C=O)CC1.
What is the InChIKey of N-[(E)-but-2-en-2-yl]-1-formylcyclopropane-1-carboxamide?
The InChIKey is FYNZDZUFCNSBGH-XVNBXDOJSA-N. The full InChI is InChI=1S/C9H13NO2/c1-3-7(2)10-8(12)9(6-11)4-5-9/h3,6H,4-5H2,1-2H3,(H,10,12)/b7-3+.
What are the key properties of N-[(E)-but-2-en-2-yl]-1-formylcyclopropane-1-carboxamide?
N-[(E)-but-2-en-2-yl]-1-formylcyclopropane-1-carboxamide has a molecular weight of 167.21 g/mol, XLogP of 1.01, 3 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(E)-but-2-en-2-yl]-1-formylcyclopropane-1-carboxamide is sourced from PubChem (CID 171505570), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).