butan-2-imine;molecular hydrogen;2-prop-2-enoyloxyethylcarbamic acid

C10H20N2O4 — CID 145345540

IUPACbutan-2-imine;molecular hydrogen;2-prop-2-enoyloxyethylcarbamic acid
SMILESC=CC(=O)OCCNC(=O)O.[H]/N=C(\C)CC.[H][H]
InChIInChI=1S/C6H9NO4.C4H9N.H2/c1-2-5(8)11-4-3-7-6(9)10;1-3-4(2)5;/h2,7H,1,3-4H2,(H,9,10);5H,3H2,1-2H3;1H/b;5-4+;
InChIKeyWGLFQKVIMYPLTL-YHVJRZKVSA-N
MW232.28 g/mol
LogP1.67
Rot. Bonds5

About butan-2-imine;molecular hydrogen;2-prop-2-enoyloxyethylcarbamic acid

butan-2-imine;molecular hydrogen;2-prop-2-enoyloxyethylcarbamic acid (PubChem CID 145345540) has the molecular formula C10H20N2O4 and a molecular weight of 232.28 g/mol. Its IUPAC name is butan-2-imine;molecular hydrogen;2-prop-2-enoyloxyethylcarbamic acid.

Molecular Properties

Compound Namebutan-2-imine;molecular hydrogen;2-prop-2-enoyloxyethylcarbamic acid
PubChem CID145345540
Molecular FormulaC10H20N2O4
Molecular Weight232.28 g/mol
Exact Mass232.14
IUPAC Namebutan-2-imine;molecular hydrogen;2-prop-2-enoyloxyethylcarbamic acid
SMILESC=CC(=O)OCCNC(=O)O.[H]/N=C(\C)CC.[H][H]
InChIInChI=1S/C6H9NO4.C4H9N.H2/c1-2-5(8)11-4-3-7-6(9)10;1-3-4(2)5;/h2,7H,1,3-4H2,(H,9,10);5H,3H2,1-2H3;1H/b;5-4+;
InChIKeyWGLFQKVIMYPLTL-YHVJRZKVSA-N
XLogP1.67
TPSA99.48 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500232.28
LogP ≤ 51.67
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

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Related Compounds

2-acetamidoethyl prop-2-enoate
CID 23089005
2-acetamidoethyl prop-2-enoate;ethane
CID 158515563
2-(butan-2-ylidenecarbamoylamino)ethyl prop-2-enoate
CID 146640765
2-[(but-2-en-2-ylamino)oxycarbonylamino]ethyl prop-2-enoate
CID 91094626
2-[(butan-2-ylideneamino)oxycarbonylamino]ethyl prop-2-enoate
CID 87421458
2-(2-methylpropanoylamino)ethyl prop-2-enoate
CID 45120227
2-(ethylsulfanylcarbonylamino)ethyl prop-2-enoate
CID 148821363
N-(2-prop-2-enoyloxyethyl)carbamate
CID 20502002
lithium N-(2-prop-2-enoyloxyethyl)carbamate
CID 140879488
2-(3-methylbut-2-enylamino)ethyl prop-2-enoate
CID 140524543
2-(octoxycarbonylamino)ethyl prop-2-enoate
CID 101151020
2-prop-2-enoyloxyethyl 2-methylidenebutanoate
CID 57033268

Frequently Asked Questions

What is the IUPAC name of butan-2-imine;molecular hydrogen;2-prop-2-enoyloxyethylcarbamic acid?
The IUPAC name of butan-2-imine;molecular hydrogen;2-prop-2-enoyloxyethylcarbamic acid (CID 145345540) is butan-2-imine;molecular hydrogen;2-prop-2-enoyloxyethylcarbamic acid.
What is the SMILES notation for butan-2-imine;molecular hydrogen;2-prop-2-enoyloxyethylcarbamic acid?
The canonical SMILES for butan-2-imine;molecular hydrogen;2-prop-2-enoyloxyethylcarbamic acid is C=CC(=O)OCCNC(=O)O.[H]/N=C(\C)CC.[H][H].
What is the InChIKey of butan-2-imine;molecular hydrogen;2-prop-2-enoyloxyethylcarbamic acid?
The InChIKey is WGLFQKVIMYPLTL-YHVJRZKVSA-N. The full InChI is InChI=1S/C6H9NO4.C4H9N.H2/c1-2-5(8)11-4-3-7-6(9)10;1-3-4(2)5;/h2,7H,1,3-4H2,(H,9,10);5H,3H2,1-2H3;1H/b;5-4+;.
What are the key properties of butan-2-imine;molecular hydrogen;2-prop-2-enoyloxyethylcarbamic acid?
butan-2-imine;molecular hydrogen;2-prop-2-enoyloxyethylcarbamic acid has a molecular weight of 232.28 g/mol, XLogP of 1.67, 5 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for butan-2-imine;molecular hydrogen;2-prop-2-enoyloxyethylcarbamic acid is sourced from PubChem (CID 145345540), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).