(4,7-diaminonaphthalen-1-yl) prop-2-enoate

C13H12N2O2 — CID 141212743

IUPAC(4,7-diaminonaphthalen-1-yl) prop-2-enoate
SMILESC=CC(=O)Oc1ccc(N)c2ccc(N)cc12
InChIInChI=1S/C13H12N2O2/c1-2-13(16)17-12-6-5-11(15)9-4-3-8(14)7-10(9)12/h2-7H,1,14-15H2
InChIKeyCNOGXJQJFASUJJ-UHFFFAOYSA-N
MW228.25 g/mol
LogP2.10
Rot. Bonds2

About (4,7-diaminonaphthalen-1-yl) prop-2-enoate

(4,7-diaminonaphthalen-1-yl) prop-2-enoate (PubChem CID 141212743) has the molecular formula C13H12N2O2 and a molecular weight of 228.25 g/mol. Its IUPAC name is (4,7-diaminonaphthalen-1-yl) prop-2-enoate.

Molecular Properties

Compound Name(4,7-diaminonaphthalen-1-yl) prop-2-enoate
PubChem CID141212743
Molecular FormulaC13H12N2O2
Molecular Weight228.25 g/mol
Exact Mass228.09
IUPAC Name(4,7-diaminonaphthalen-1-yl) prop-2-enoate
SMILESC=CC(=O)Oc1ccc(N)c2ccc(N)cc12
InChIInChI=1S/C13H12N2O2/c1-2-13(16)17-12-6-5-11(15)9-4-3-8(14)7-10(9)12/h2-7H,1,14-15H2
InChIKeyCNOGXJQJFASUJJ-UHFFFAOYSA-N
XLogP2.10
TPSA78.34 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500228.25
LogP ≤ 52.10
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of (4,7-diaminonaphthalen-1-yl) prop-2-enoate?
The IUPAC name of (4,7-diaminonaphthalen-1-yl) prop-2-enoate (CID 141212743) is (4,7-diaminonaphthalen-1-yl) prop-2-enoate.
What is the SMILES notation for (4,7-diaminonaphthalen-1-yl) prop-2-enoate?
The canonical SMILES for (4,7-diaminonaphthalen-1-yl) prop-2-enoate is C=CC(=O)Oc1ccc(N)c2ccc(N)cc12.
What is the InChIKey of (4,7-diaminonaphthalen-1-yl) prop-2-enoate?
The InChIKey is CNOGXJQJFASUJJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H12N2O2/c1-2-13(16)17-12-6-5-11(15)9-4-3-8(14)7-10(9)12/h2-7H,1,14-15H2.
What are the key properties of (4,7-diaminonaphthalen-1-yl) prop-2-enoate?
(4,7-diaminonaphthalen-1-yl) prop-2-enoate has a molecular weight of 228.25 g/mol, XLogP of 2.10, 2 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (4,7-diaminonaphthalen-1-yl) prop-2-enoate is sourced from PubChem (CID 141212743), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).