anthracen-9-ylmethyl 2-aminoprop-2-enoate

C18H15NO2 — CID 143687825

IUPACanthracen-9-ylmethyl 2-aminoprop-2-enoate
SMILESC=C(N)C(=O)OCc1c2ccccc2cc2ccccc12
InChIInChI=1S/C18H15NO2/c1-12(19)18(20)21-11-17-15-8-4-2-6-13(15)10-14-7-3-5-9-16(14)17/h2-10H,1,11,19H2
InChIKeyNBTFHILDPSCOTP-UHFFFAOYSA-N
MW277.32 g/mol
LogP3.51
Rot. Bonds3

About anthracen-9-ylmethyl 2-aminoprop-2-enoate

anthracen-9-ylmethyl 2-aminoprop-2-enoate (PubChem CID 143687825) has the molecular formula C18H15NO2 and a molecular weight of 277.32 g/mol. Its IUPAC name is anthracen-9-ylmethyl 2-aminoprop-2-enoate.

Molecular Properties

Compound Nameanthracen-9-ylmethyl 2-aminoprop-2-enoate
PubChem CID143687825
Molecular FormulaC18H15NO2
Molecular Weight277.32 g/mol
Exact Mass277.11
IUPAC Nameanthracen-9-ylmethyl 2-aminoprop-2-enoate
SMILESC=C(N)C(=O)OCc1c2ccccc2cc2ccccc12
InChIInChI=1S/C18H15NO2/c1-12(19)18(20)21-11-17-15-8-4-2-6-13(15)10-14-7-3-5-9-16(14)17/h2-10H,1,11,19H2
InChIKeyNBTFHILDPSCOTP-UHFFFAOYSA-N
XLogP3.51
TPSA52.32 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500277.32
LogP ≤ 53.51
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}, {'alert_name': 'Polycyclic_aromatic_hydrocarbon_2', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of anthracen-9-ylmethyl 2-aminoprop-2-enoate?
The IUPAC name of anthracen-9-ylmethyl 2-aminoprop-2-enoate (CID 143687825) is anthracen-9-ylmethyl 2-aminoprop-2-enoate.
What is the SMILES notation for anthracen-9-ylmethyl 2-aminoprop-2-enoate?
The canonical SMILES for anthracen-9-ylmethyl 2-aminoprop-2-enoate is C=C(N)C(=O)OCc1c2ccccc2cc2ccccc12.
What is the InChIKey of anthracen-9-ylmethyl 2-aminoprop-2-enoate?
The InChIKey is NBTFHILDPSCOTP-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H15NO2/c1-12(19)18(20)21-11-17-15-8-4-2-6-13(15)10-14-7-3-5-9-16(14)17/h2-10H,1,11,19H2.
What are the key properties of anthracen-9-ylmethyl 2-aminoprop-2-enoate?
anthracen-9-ylmethyl 2-aminoprop-2-enoate has a molecular weight of 277.32 g/mol, XLogP of 3.51, 3 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for anthracen-9-ylmethyl 2-aminoprop-2-enoate is sourced from PubChem (CID 143687825), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).