N-[(3Z)-5-bromo-4-ethoxyhexa-1,3,5-trien-3-yl]formamide

C9H12BrNO2 — CID 144761306

IUPACN-[(3Z)-5-bromo-4-ethoxyhexa-1,3,5-trien-3-yl]formamide
SMILESC=C/C(NC=O)=C(/OCC)C(=C)Br
InChIInChI=1S/C9H12BrNO2/c1-4-8(11-6-12)9(7(3)10)13-5-2/h4,6H,1,3,5H2,2H3,(H,11,12)/b9-8-
InChIKeyNEUOXVBTFGPYLN-HJWRWDBZSA-N
MW246.10 g/mol
LogP2.08
Rot. Bonds6

About N-[(3Z)-5-bromo-4-ethoxyhexa-1,3,5-trien-3-yl]formamide

N-[(3Z)-5-bromo-4-ethoxyhexa-1,3,5-trien-3-yl]formamide (PubChem CID 144761306) has the molecular formula C9H12BrNO2 and a molecular weight of 246.10 g/mol. Its IUPAC name is N-[(3Z)-5-bromo-4-ethoxyhexa-1,3,5-trien-3-yl]formamide.

Molecular Properties

Compound NameN-[(3Z)-5-bromo-4-ethoxyhexa-1,3,5-trien-3-yl]formamide
PubChem CID144761306
Molecular FormulaC9H12BrNO2
Molecular Weight246.10 g/mol
Exact Mass245.01
IUPAC NameN-[(3Z)-5-bromo-4-ethoxyhexa-1,3,5-trien-3-yl]formamide
SMILESC=C/C(NC=O)=C(/OCC)C(=C)Br
InChIInChI=1S/C9H12BrNO2/c1-4-8(11-6-12)9(7(3)10)13-5-2/h4,6H,1,3,5H2,2H3,(H,11,12)/b9-8-
InChIKeyNEUOXVBTFGPYLN-HJWRWDBZSA-N
XLogP2.08
TPSA38.33 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds6
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500246.10
LogP ≤ 52.08
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'acyclic_C=C-O', 'substructure': 'N/A'}, {'alert_name': 'aldehyde', 'substructure': 'N/A'}, {'alert_name': 'polyene', 'substructure': 'N/A'}

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Related Compounds

ethyl 3-formamidobut-3-enoate
CID 174451318
ethyl (2E)-2-(1-bromoethenylimino)but-3-enoate
CID 144706743
diethyl 2-methylidenepropanedioate;mercury
CID 174815236
ethyl 3,3-diformamido-2-methylprop-2-enoate
CID 87660528
ethyl 2-methylprop-2-enoate;N-methylformamide
CID 158565771
ethenamine;ethyl prop-2-enoate
CID 22022699
ethyl prop-2-enoate;sulfane
CID 157093783
1,1-diethoxy-2-methylbuta-1,3-diene
CID 19609192
ethyl prop-2-enoate;hydroiodide
CID 159738872
ethyl prop-2-enoate;hydrochloride
CID 87359594
ethyl (E)-3-formamido-3-(methylamino)-2-sulfanylprop-2-enoate
CID 89489575
ethyl N-[2-(prop-2-enoylamino)ethenyl]carbamate
CID 54134770

Frequently Asked Questions

What is the IUPAC name of N-[(3Z)-5-bromo-4-ethoxyhexa-1,3,5-trien-3-yl]formamide?
The IUPAC name of N-[(3Z)-5-bromo-4-ethoxyhexa-1,3,5-trien-3-yl]formamide (CID 144761306) is N-[(3Z)-5-bromo-4-ethoxyhexa-1,3,5-trien-3-yl]formamide.
What is the SMILES notation for N-[(3Z)-5-bromo-4-ethoxyhexa-1,3,5-trien-3-yl]formamide?
The canonical SMILES for N-[(3Z)-5-bromo-4-ethoxyhexa-1,3,5-trien-3-yl]formamide is C=C/C(NC=O)=C(/OCC)C(=C)Br.
What is the InChIKey of N-[(3Z)-5-bromo-4-ethoxyhexa-1,3,5-trien-3-yl]formamide?
The InChIKey is NEUOXVBTFGPYLN-HJWRWDBZSA-N. The full InChI is InChI=1S/C9H12BrNO2/c1-4-8(11-6-12)9(7(3)10)13-5-2/h4,6H,1,3,5H2,2H3,(H,11,12)/b9-8-.
What are the key properties of N-[(3Z)-5-bromo-4-ethoxyhexa-1,3,5-trien-3-yl]formamide?
N-[(3Z)-5-bromo-4-ethoxyhexa-1,3,5-trien-3-yl]formamide has a molecular weight of 246.10 g/mol, XLogP of 2.08, 6 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(3Z)-5-bromo-4-ethoxyhexa-1,3,5-trien-3-yl]formamide is sourced from PubChem (CID 144761306), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).