benzyl N-[(5Z)-6-bromoocta-5,7-dien-1-yn-3-yl]carbamate

C16H16BrNO2 — CID 101047852

IUPACbenzyl N-[(5Z)-6-bromoocta-5,7-dien-1-yn-3-yl]carbamate
SMILESC#CC(C/C=C(\Br)C=C)NC(=O)OCc1ccccc1
InChIInChI=1S/C16H16BrNO2/c1-3-14(17)10-11-15(4-2)18-16(19)20-12-13-8-6-5-7-9-13/h2-3,5-10,15H,1,11-12H2,(H,18,19)/b14-10-
InChIKeyRLCANBZDVBYXSK-UVTDQMKNSA-N
MW334.21 g/mol
LogP3.77
Rot. Bonds6

About benzyl N-[(5Z)-6-bromoocta-5,7-dien-1-yn-3-yl]carbamate

benzyl N-[(5Z)-6-bromoocta-5,7-dien-1-yn-3-yl]carbamate (PubChem CID 101047852) has the molecular formula C16H16BrNO2 and a molecular weight of 334.21 g/mol. Its IUPAC name is benzyl N-[(5Z)-6-bromoocta-5,7-dien-1-yn-3-yl]carbamate.

Molecular Properties

Compound Namebenzyl N-[(5Z)-6-bromoocta-5,7-dien-1-yn-3-yl]carbamate
PubChem CID101047852
Molecular FormulaC16H16BrNO2
Molecular Weight334.21 g/mol
Exact Mass333.04
IUPAC Namebenzyl N-[(5Z)-6-bromoocta-5,7-dien-1-yn-3-yl]carbamate
SMILESC#CC(C/C=C(\Br)C=C)NC(=O)OCc1ccccc1
InChIInChI=1S/C16H16BrNO2/c1-3-14(17)10-11-15(4-2)18-16(19)20-12-13-8-6-5-7-9-13/h2-3,5-10,15H,1,11-12H2,(H,18,19)/b14-10-
InChIKeyRLCANBZDVBYXSK-UVTDQMKNSA-N
XLogP3.77
TPSA38.33 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds6
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500334.21
LogP ≤ 53.77
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Related Compounds

benzyl 2-(phenylmethoxycarbonylamino)but-3-enoate
CID 14780335
benzyl (2S)-2-(phenylmethoxycarbonylamino)but-3-enoate
CID 14780336
benzyl N-pent-4-en-2-ylcarbamate
CID 50916610
benzyl N-[(3R,4E)-hexa-1,4-dien-3-yl]carbamate
CID 101429851
benzyl N-[(2R)-1-oxo-1-phenylpent-4-en-2-yl]carbamate
CID 86614018
4-(phenylmethoxycarbonylamino)hex-5-enoic acid
CID 90135730
methyl 3-methylidene-2-(phenylmethoxycarbonylamino)pent-4-enoate
CID 11357835
2-(phenylmethoxycarbonylamino)pent-4-ynoic acid
CID 15453291
benzyl N-[(1S)-1-cyanopropyl]carbamate
CID 156781711
[(2S)-2-(phenylmethoxycarbonylamino)but-3-enyl] acetate
CID 11076288
benzyl 4-(phenylmethoxycarbonylamino)hex-5-enoate
CID 142642454
(2S,3R)-2-(phenylmethoxycarbonylamino)-3-prop-2-enylbutanedioic acid
CID 10638414

Frequently Asked Questions

What is the IUPAC name of benzyl N-[(5Z)-6-bromoocta-5,7-dien-1-yn-3-yl]carbamate?
The IUPAC name of benzyl N-[(5Z)-6-bromoocta-5,7-dien-1-yn-3-yl]carbamate (CID 101047852) is benzyl N-[(5Z)-6-bromoocta-5,7-dien-1-yn-3-yl]carbamate.
What is the SMILES notation for benzyl N-[(5Z)-6-bromoocta-5,7-dien-1-yn-3-yl]carbamate?
The canonical SMILES for benzyl N-[(5Z)-6-bromoocta-5,7-dien-1-yn-3-yl]carbamate is C#CC(C/C=C(\Br)C=C)NC(=O)OCc1ccccc1.
What is the InChIKey of benzyl N-[(5Z)-6-bromoocta-5,7-dien-1-yn-3-yl]carbamate?
The InChIKey is RLCANBZDVBYXSK-UVTDQMKNSA-N. The full InChI is InChI=1S/C16H16BrNO2/c1-3-14(17)10-11-15(4-2)18-16(19)20-12-13-8-6-5-7-9-13/h2-3,5-10,15H,1,11-12H2,(H,18,19)/b14-10-.
What are the key properties of benzyl N-[(5Z)-6-bromoocta-5,7-dien-1-yn-3-yl]carbamate?
benzyl N-[(5Z)-6-bromoocta-5,7-dien-1-yn-3-yl]carbamate has a molecular weight of 334.21 g/mol, XLogP of 3.77, 6 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for benzyl N-[(5Z)-6-bromoocta-5,7-dien-1-yn-3-yl]carbamate is sourced from PubChem (CID 101047852), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).