(3,7-diaminonaphthalen-2-yl) prop-2-enoate

C13H12N2O2 — CID 141212742

IUPAC(3,7-diaminonaphthalen-2-yl) prop-2-enoate
SMILESC=CC(=O)Oc1cc2cc(N)ccc2cc1N
InChIInChI=1S/C13H12N2O2/c1-2-13(16)17-12-7-9-5-10(14)4-3-8(9)6-11(12)15/h2-7H,1,14-15H2
InChIKeyBEMVPYZPJQKBJK-UHFFFAOYSA-N
MW228.25 g/mol
LogP2.10
Rot. Bonds2

About (3,7-diaminonaphthalen-2-yl) prop-2-enoate

(3,7-diaminonaphthalen-2-yl) prop-2-enoate (PubChem CID 141212742) has the molecular formula C13H12N2O2 and a molecular weight of 228.25 g/mol. Its IUPAC name is (3,7-diaminonaphthalen-2-yl) prop-2-enoate.

Molecular Properties

Compound Name(3,7-diaminonaphthalen-2-yl) prop-2-enoate
PubChem CID141212742
Molecular FormulaC13H12N2O2
Molecular Weight228.25 g/mol
Exact Mass228.09
IUPAC Name(3,7-diaminonaphthalen-2-yl) prop-2-enoate
SMILESC=CC(=O)Oc1cc2cc(N)ccc2cc1N
InChIInChI=1S/C13H12N2O2/c1-2-13(16)17-12-7-9-5-10(14)4-3-8(9)6-11(12)15/h2-7H,1,14-15H2
InChIKeyBEMVPYZPJQKBJK-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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Related Compounds

5-amino-2-prop-2-enoyloxybenzoic acid
CID 69379168
(4,7-diaminonaphthalen-1-yl) prop-2-enoate
CID 141212743
(2-amino-5-hydroxyphenyl) prop-2-enoate
CID 174436758
prop-2-enyl 3-prop-2-enoyloxynaphthalene-2-carboxylate
CID 58097687
[6,8-di(prop-2-enoyloxy)naphthalen-2-yl] prop-2-enoate
CID 163762483
4-(2,5-diaminophenoxy)butyl prop-2-enoate
CID 142701186
[4-bromo-3,5-di(prop-2-enoyloxy)phenyl] prop-2-enoate
CID 141004975
[4-fluoro-3,6,7-tri(prop-2-enoyloxy)naphthalen-2-yl] prop-2-enoate
CID 118013890
(4-prop-2-enoyloxynaphthalen-1-yl) prop-2-enoate
CID 70427728
(4-bromo-2-fluorophenyl) prop-2-enoate
CID 174643250
phenyl 2-prop-2-enoyloxybenzoate
CID 10858474
[4-[2-[6-[2-(4-prop-2-enoyloxyphenyl)ethyl]naphthalen-2-yl]ethyl]phenyl] prop-2-enoate
CID 121370037

Frequently Asked Questions

What is the IUPAC name of (3,7-diaminonaphthalen-2-yl) prop-2-enoate?
The IUPAC name of (3,7-diaminonaphthalen-2-yl) prop-2-enoate (CID 141212742) is (3,7-diaminonaphthalen-2-yl) prop-2-enoate.
What is the SMILES notation for (3,7-diaminonaphthalen-2-yl) prop-2-enoate?
The canonical SMILES for (3,7-diaminonaphthalen-2-yl) prop-2-enoate is C=CC(=O)Oc1cc2cc(N)ccc2cc1N.
What is the InChIKey of (3,7-diaminonaphthalen-2-yl) prop-2-enoate?
The InChIKey is BEMVPYZPJQKBJK-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H12N2O2/c1-2-13(16)17-12-7-9-5-10(14)4-3-8(9)6-11(12)15/h2-7H,1,14-15H2.
What are the key properties of (3,7-diaminonaphthalen-2-yl) prop-2-enoate?
(3,7-diaminonaphthalen-2-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 (3,7-diaminonaphthalen-2-yl) prop-2-enoate is sourced from PubChem (CID 141212742), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).