ethane;methyl N-[(3Z,5Z)-4-bromohepta-1,3,5-trien-3-yl]carbamate

C11H18BrNO2 — CID 143897913

IUPACethane;methyl N-[(3Z,5Z)-4-bromohepta-1,3,5-trien-3-yl]carbamate
SMILESC=C/C(NC(=O)OC)=C(Br)\C=C/C.CC
InChIInChI=1S/C9H12BrNO2.C2H6/c1-4-6-7(10)8(5-2)11-9(12)13-3;1-2/h4-6H,2H2,1,3H3,(H,11,12);1-2H3/b6-4-,8-7-;
InChIKeyQGWVSMDCNDTOBF-VSZQJPAFSA-N
MW276.17 g/mol
LogP3.74
Rot. Bonds3

About ethane;methyl N-[(3Z,5Z)-4-bromohepta-1,3,5-trien-3-yl]carbamate

ethane;methyl N-[(3Z,5Z)-4-bromohepta-1,3,5-trien-3-yl]carbamate (PubChem CID 143897913) has the molecular formula C11H18BrNO2 and a molecular weight of 276.17 g/mol. Its IUPAC name is ethane;methyl N-[(3Z,5Z)-4-bromohepta-1,3,5-trien-3-yl]carbamate.

Molecular Properties

Compound Nameethane;methyl N-[(3Z,5Z)-4-bromohepta-1,3,5-trien-3-yl]carbamate
PubChem CID143897913
Molecular FormulaC11H18BrNO2
Molecular Weight276.17 g/mol
Exact Mass275.05
IUPAC Nameethane;methyl N-[(3Z,5Z)-4-bromohepta-1,3,5-trien-3-yl]carbamate
SMILESC=C/C(NC(=O)OC)=C(Br)\C=C/C.CC
InChIInChI=1S/C9H12BrNO2.C2H6/c1-4-6-7(10)8(5-2)11-9(12)13-3;1-2/h4-6H,2H2,1,3H3,(H,11,12);1-2H3/b6-4-,8-7-;
InChIKeyQGWVSMDCNDTOBF-VSZQJPAFSA-N
XLogP3.74
TPSA38.33 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500276.17
LogP ≤ 53.74
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Related Compounds

methyl N-[(E)-but-2-enoyl]carbamate
CID 16719385
(3E,5Z)-4-bromo-3-methylhepta-1,3,5-triene
CID 144800259
ethenyl N-but-2-enoylcarbamate
CID 174187546
(4E)-5-bromo-4-[(Z)-prop-1-enyl]hepta-4,6-dien-2-one
CID 142230705
methyl (2Z,4Z)-3-[(2-methylpropan-2-yl)oxycarbonylamino]-2-[(Z)-prop-1-enyl]hexa-2,4-dienoate
CID 143039873
methyl N-[(3Z)-2-methylhexa-3,5-dien-3-yl]carbamate
CID 163468684
(2Z,4E,6Z)-4,5-bis(ethenyl)octa-2,4,6-triene;ethane;propan-2-one
CID 144596817
(5Z)-3,4-dimethylidenehepta-1,5-diene;ethane
CID 145140668
(5Z)-3,4-dimethylidenehepta-1,5-diene;ethane
CID 143166172
methyl but-2-enoate;hydrochloride
CID 174681562
ethane;N-[(3Z,5Z)-3-nitrohepta-1,3,5-trien-4-yl]acetamide
CID 143887807
(2Z,4Z)-3-bromo-2-ethenyl-1-phenylhexa-2,4-dien-1-one
CID 142152358

Frequently Asked Questions

What is the IUPAC name of ethane;methyl N-[(3Z,5Z)-4-bromohepta-1,3,5-trien-3-yl]carbamate?
The IUPAC name of ethane;methyl N-[(3Z,5Z)-4-bromohepta-1,3,5-trien-3-yl]carbamate (CID 143897913) is ethane;methyl N-[(3Z,5Z)-4-bromohepta-1,3,5-trien-3-yl]carbamate.
What is the SMILES notation for ethane;methyl N-[(3Z,5Z)-4-bromohepta-1,3,5-trien-3-yl]carbamate?
The canonical SMILES for ethane;methyl N-[(3Z,5Z)-4-bromohepta-1,3,5-trien-3-yl]carbamate is C=C/C(NC(=O)OC)=C(Br)\C=C/C.CC.
What is the InChIKey of ethane;methyl N-[(3Z,5Z)-4-bromohepta-1,3,5-trien-3-yl]carbamate?
The InChIKey is QGWVSMDCNDTOBF-VSZQJPAFSA-N. The full InChI is InChI=1S/C9H12BrNO2.C2H6/c1-4-6-7(10)8(5-2)11-9(12)13-3;1-2/h4-6H,2H2,1,3H3,(H,11,12);1-2H3/b6-4-,8-7-;.
What are the key properties of ethane;methyl N-[(3Z,5Z)-4-bromohepta-1,3,5-trien-3-yl]carbamate?
ethane;methyl N-[(3Z,5Z)-4-bromohepta-1,3,5-trien-3-yl]carbamate has a molecular weight of 276.17 g/mol, XLogP of 3.74, 3 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for ethane;methyl N-[(3Z,5Z)-4-bromohepta-1,3,5-trien-3-yl]carbamate is sourced from PubChem (CID 143897913), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).