butan-1-amine;ethyl 2-methylprop-2-enoate;isocyanic acid

C11H22N2O3 — CID 172803664

IUPACbutan-1-amine;ethyl 2-methylprop-2-enoate;isocyanic acid
SMILESC=C(C)C(=O)OCC.CCCCN.N=C=O
InChIInChI=1S/C6H10O2.C4H11N.CHNO/c1-4-8-6(7)5(2)3;1-2-3-4-5;2-1-3/h2,4H2,1,3H3;2-5H2,1H3;2H
InChIKeyRFDAFPKJPQIARO-UHFFFAOYSA-N
MW230.31 g/mol
LogP1.77
Rot. Bonds4

About butan-1-amine;ethyl 2-methylprop-2-enoate;isocyanic acid

butan-1-amine;ethyl 2-methylprop-2-enoate;isocyanic acid (PubChem CID 172803664) has the molecular formula C11H22N2O3 and a molecular weight of 230.31 g/mol. Its IUPAC name is butan-1-amine;ethyl 2-methylprop-2-enoate;isocyanic acid.

Molecular Properties

Compound Namebutan-1-amine;ethyl 2-methylprop-2-enoate;isocyanic acid
PubChem CID172803664
Molecular FormulaC11H22N2O3
Molecular Weight230.31 g/mol
Exact Mass230.16
IUPAC Namebutan-1-amine;ethyl 2-methylprop-2-enoate;isocyanic acid
SMILESC=C(C)C(=O)OCC.CCCCN.N=C=O
InChIInChI=1S/C6H10O2.C4H11N.CHNO/c1-4-8-6(7)5(2)3;1-2-3-4-5;2-1-3/h2,4H2,1,3H3;2-5H2,1H3;2H
InChIKeyRFDAFPKJPQIARO-UHFFFAOYSA-N
XLogP1.77
TPSA93.24 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500230.31
LogP ≤ 51.77
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

ethyl 2-methylprop-2-enoate;isocyanic acid;2-methylprop-2-enoic acid
CID 156565147
butyl 2-methylprop-2-enoate;isocyanic acid
CID 172766023
ethyl 2-methylprop-2-enoate
CID 130475774
ethyl 2-methylprop-2-enoate;phosphane
CID 159151613
ethane;bis(ethyl 2-methylprop-2-enoate)
CID 146295289
sodium ethyl 2-methylprop-2-enoate
CID 23346885
ethyl 2-methylprop-2-enoate;methane
CID 159235789
N-butylbutan-1-amine;ethyl 2-methylprop-2-enoate
CID 158486593
sodium;ethyl 2-methylprop-2-enoate;hydride
CID 173442862
cyanic acid;ethyl 2-methylprop-2-enoate
CID 172737974
ethyl 2-methylprop-2-enoate;isocyanatoethane
CID 158793197
ethenol;ethyl 2-methylprop-2-enoate
CID 174606807

Frequently Asked Questions

What is the IUPAC name of butan-1-amine;ethyl 2-methylprop-2-enoate;isocyanic acid?
The IUPAC name of butan-1-amine;ethyl 2-methylprop-2-enoate;isocyanic acid (CID 172803664) is butan-1-amine;ethyl 2-methylprop-2-enoate;isocyanic acid.
What is the SMILES notation for butan-1-amine;ethyl 2-methylprop-2-enoate;isocyanic acid?
The canonical SMILES for butan-1-amine;ethyl 2-methylprop-2-enoate;isocyanic acid is C=C(C)C(=O)OCC.CCCCN.N=C=O.
What is the InChIKey of butan-1-amine;ethyl 2-methylprop-2-enoate;isocyanic acid?
The InChIKey is RFDAFPKJPQIARO-UHFFFAOYSA-N. The full InChI is InChI=1S/C6H10O2.C4H11N.CHNO/c1-4-8-6(7)5(2)3;1-2-3-4-5;2-1-3/h2,4H2,1,3H3;2-5H2,1H3;2H.
What are the key properties of butan-1-amine;ethyl 2-methylprop-2-enoate;isocyanic acid?
butan-1-amine;ethyl 2-methylprop-2-enoate;isocyanic acid has a molecular weight of 230.31 g/mol, XLogP of 1.77, 4 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for butan-1-amine;ethyl 2-methylprop-2-enoate;isocyanic acid is sourced from PubChem (CID 172803664), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).