ethane;methyl N-amino-N-[(4Z)-3-methylidenehepta-4,6-dienyl]carbamate

C12H22N2O2 — CID 143852842

IUPACethane;methyl N-amino-N-[(4Z)-3-methylidenehepta-4,6-dienyl]carbamate
SMILESC=C/C=C\C(=C)CCN(N)C(=O)OC.CC
InChIInChI=1S/C10H16N2O2.C2H6/c1-4-5-6-9(2)7-8-12(11)10(13)14-3;1-2/h4-6H,1-2,7-8,11H2,3H3;1-2H3/b6-5-;
InChIKeyNESIZQKEBBMKPW-YSMBQZINSA-N
MW226.32 g/mol
LogP2.64
Rot. Bonds5

About ethane;methyl N-amino-N-[(4Z)-3-methylidenehepta-4,6-dienyl]carbamate

ethane;methyl N-amino-N-[(4Z)-3-methylidenehepta-4,6-dienyl]carbamate (PubChem CID 143852842) has the molecular formula C12H22N2O2 and a molecular weight of 226.32 g/mol. Its IUPAC name is ethane;methyl N-amino-N-[(4Z)-3-methylidenehepta-4,6-dienyl]carbamate.

Molecular Properties

Compound Nameethane;methyl N-amino-N-[(4Z)-3-methylidenehepta-4,6-dienyl]carbamate
PubChem CID143852842
Molecular FormulaC12H22N2O2
Molecular Weight226.32 g/mol
Exact Mass226.17
IUPAC Nameethane;methyl N-amino-N-[(4Z)-3-methylidenehepta-4,6-dienyl]carbamate
SMILESC=C/C=C\C(=C)CCN(N)C(=O)OC.CC
InChIInChI=1S/C10H16N2O2.C2H6/c1-4-5-6-9(2)7-8-12(11)10(13)14-3;1-2/h4-6H,1-2,7-8,11H2,3H3;1-2H3/b6-5-;
InChIKeyNESIZQKEBBMKPW-YSMBQZINSA-N
XLogP2.64
TPSA55.56 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500226.32
LogP ≤ 52.64
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'acyl_hydrazine', 'substructure': 'N/A'}, {'alert_name': 'hydrazine', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}, {'alert_name': 'polyene', 'substructure': 'N/A'}

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Related Compounds

methyl (4Z)-3-methylidenehepta-4,6-dienoate
CID 143290496
ethane;(3Z)-2-(methoxymethyl)hexa-1,3,5-triene
CID 143500367
(3Z,8Z)-5,7-dimethylideneundeca-1,3,8,10-tetraene
CID 143096583
ethane;3-[(3Z)-hexa-1,3,5-trien-2-yl]oxypropan-1-ol;(5Z)-N-methyl-4-methylideneocta-5,7-dienamide
CID 142368602
[(3Z)-2-methylidenehexa-3,5-dienyl] N-[3-(dimethylamino)-3-oxopropyl]carbamate
CID 134297685
methyl 4-oxoocta-5,7-dienoate
CID 57042695
N-(2-methylidenehexa-3,5-dienyl)acetamide
CID 123691592
(3Z)-7-methyl-5-methylideneocta-1,3,7-triene
CID 142221683
(3Z)-8-methyl-5-methylidenenona-1,3-diene
CID 143490392
formic acid;(3Z)-5-methylidenenona-1,3-diene
CID 143779048
ethane;(2Z)-penta-2,4-dienamide
CID 143902044
[(3Z)-2-methylidenehexa-3,5-dienyl]hydrazine
CID 143800982

Frequently Asked Questions

What is the IUPAC name of ethane;methyl N-amino-N-[(4Z)-3-methylidenehepta-4,6-dienyl]carbamate?
The IUPAC name of ethane;methyl N-amino-N-[(4Z)-3-methylidenehepta-4,6-dienyl]carbamate (CID 143852842) is ethane;methyl N-amino-N-[(4Z)-3-methylidenehepta-4,6-dienyl]carbamate.
What is the SMILES notation for ethane;methyl N-amino-N-[(4Z)-3-methylidenehepta-4,6-dienyl]carbamate?
The canonical SMILES for ethane;methyl N-amino-N-[(4Z)-3-methylidenehepta-4,6-dienyl]carbamate is C=C/C=C\C(=C)CCN(N)C(=O)OC.CC.
What is the InChIKey of ethane;methyl N-amino-N-[(4Z)-3-methylidenehepta-4,6-dienyl]carbamate?
The InChIKey is NESIZQKEBBMKPW-YSMBQZINSA-N. The full InChI is InChI=1S/C10H16N2O2.C2H6/c1-4-5-6-9(2)7-8-12(11)10(13)14-3;1-2/h4-6H,1-2,7-8,11H2,3H3;1-2H3/b6-5-;.
What are the key properties of ethane;methyl N-amino-N-[(4Z)-3-methylidenehepta-4,6-dienyl]carbamate?
ethane;methyl N-amino-N-[(4Z)-3-methylidenehepta-4,6-dienyl]carbamate has a molecular weight of 226.32 g/mol, XLogP of 2.64, 5 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for ethane;methyl N-amino-N-[(4Z)-3-methylidenehepta-4,6-dienyl]carbamate is sourced from PubChem (CID 143852842), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).