ethyl (E)-3-(4-aminocyclohexa-2,4-dien-1-yl)prop-2-enoate

C11H15NO2 — CID 139262688

IUPACethyl (E)-3-(4-aminocyclohexa-2,4-dien-1-yl)prop-2-enoate
SMILESCCOC(=O)/C=C/C1C=CC(N)=CC1
InChIInChI=1S/C11H15NO2/c1-2-14-11(13)8-5-9-3-6-10(12)7-4-9/h3,5-9H,2,4,12H2,1H3/b8-5+
InChIKeyRRXYESPINUXPAZ-VMPITWQZSA-N
MW193.25 g/mol
LogP1.52
Rot. Bonds3

About ethyl (E)-3-(4-aminocyclohexa-2,4-dien-1-yl)prop-2-enoate

ethyl (E)-3-(4-aminocyclohexa-2,4-dien-1-yl)prop-2-enoate (PubChem CID 139262688) has the molecular formula C11H15NO2 and a molecular weight of 193.25 g/mol. Its IUPAC name is ethyl (E)-3-(4-aminocyclohexa-2,4-dien-1-yl)prop-2-enoate.

Molecular Properties

Compound Nameethyl (E)-3-(4-aminocyclohexa-2,4-dien-1-yl)prop-2-enoate
PubChem CID139262688
Molecular FormulaC11H15NO2
Molecular Weight193.25 g/mol
Exact Mass193.11
IUPAC Nameethyl (E)-3-(4-aminocyclohexa-2,4-dien-1-yl)prop-2-enoate
SMILESCCOC(=O)/C=C/C1C=CC(N)=CC1
InChIInChI=1S/C11H15NO2/c1-2-14-11(13)8-5-9-3-6-10(12)7-4-9/h3,5-9H,2,4,12H2,1H3/b8-5+
InChIKeyRRXYESPINUXPAZ-VMPITWQZSA-N
XLogP1.52
TPSA52.32 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500193.25
LogP ≤ 51.52
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

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Actinium;(1-ethoxy-4-methyl-1-oxopent-2-en-3-yl)azanide
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Ethyl 3-amino-4-methyl-pent-2-enoate
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ethyl (2Z)-3-amino-5-methylhex-2-enoate
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Methyl 2-(3-aminocyclohexa-2,4-dien-1-ylidene)acetate
CID 66758733
3-(Methoxycarbonylmethylene)aniline
CID 66758734
[4-amino-1-[(Z)-prop-1-enyl]cyclohexa-2,4-dien-1-yl] 2-methylpropanoate;ethoxyethane
CID 69642063
Ethyl 4-amino-4-methylcyclohexa-1,5-diene-1-carboxylate
CID 70607059
CID 72374294
CID 72374294
(2Z,5S,6E)-3-amino-5-methyl-octa-2,6-dienoic acid ethyl ester
CID 86622524

Frequently Asked Questions

What is the IUPAC name of ethyl (E)-3-(4-aminocyclohexa-2,4-dien-1-yl)prop-2-enoate?
The IUPAC name of ethyl (E)-3-(4-aminocyclohexa-2,4-dien-1-yl)prop-2-enoate (CID 139262688) is ethyl (E)-3-(4-aminocyclohexa-2,4-dien-1-yl)prop-2-enoate.
What is the SMILES notation for ethyl (E)-3-(4-aminocyclohexa-2,4-dien-1-yl)prop-2-enoate?
The canonical SMILES for ethyl (E)-3-(4-aminocyclohexa-2,4-dien-1-yl)prop-2-enoate is CCOC(=O)/C=C/C1C=CC(N)=CC1.
What is the InChIKey of ethyl (E)-3-(4-aminocyclohexa-2,4-dien-1-yl)prop-2-enoate?
The InChIKey is RRXYESPINUXPAZ-VMPITWQZSA-N. The full InChI is InChI=1S/C11H15NO2/c1-2-14-11(13)8-5-9-3-6-10(12)7-4-9/h3,5-9H,2,4,12H2,1H3/b8-5+.
What are the key properties of ethyl (E)-3-(4-aminocyclohexa-2,4-dien-1-yl)prop-2-enoate?
ethyl (E)-3-(4-aminocyclohexa-2,4-dien-1-yl)prop-2-enoate has a molecular weight of 193.25 g/mol, XLogP of 1.52, 3 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl (E)-3-(4-aminocyclohexa-2,4-dien-1-yl)prop-2-enoate is sourced from PubChem (CID 139262688), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).