methyl 3,4-diamino-2-(2-methylprop-2-enoyloxy)benzoate

C12H14N2O4 — CID 174584414

IUPACmethyl 3,4-diamino-2-(2-methylprop-2-enoyloxy)benzoate
SMILESC=C(C)C(=O)Oc1c(C(=O)OC)ccc(N)c1N
InChIInChI=1S/C12H14N2O4/c1-6(2)11(15)18-10-7(12(16)17-3)4-5-8(13)9(10)14/h4-5H,1,13-14H2,2-3H3
InChIKeyGGZJZPNEIAPKKH-UHFFFAOYSA-N
MW250.25 g/mol
LogP1.12
Rot. Bonds3

About methyl 3,4-diamino-2-(2-methylprop-2-enoyloxy)benzoate

methyl 3,4-diamino-2-(2-methylprop-2-enoyloxy)benzoate (PubChem CID 174584414) has the molecular formula C12H14N2O4 and a molecular weight of 250.25 g/mol. Its IUPAC name is methyl 3,4-diamino-2-(2-methylprop-2-enoyloxy)benzoate.

Molecular Properties

Compound Namemethyl 3,4-diamino-2-(2-methylprop-2-enoyloxy)benzoate
PubChem CID174584414
Molecular FormulaC12H14N2O4
Molecular Weight250.25 g/mol
Exact Mass250.10
IUPAC Namemethyl 3,4-diamino-2-(2-methylprop-2-enoyloxy)benzoate
SMILESC=C(C)C(=O)Oc1c(C(=O)OC)ccc(N)c1N
InChIInChI=1S/C12H14N2O4/c1-6(2)11(15)18-10-7(12(16)17-3)4-5-8(13)9(10)14/h4-5H,1,13-14H2,2-3H3
InChIKeyGGZJZPNEIAPKKH-UHFFFAOYSA-N
XLogP1.12
TPSA104.64 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds3
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500250.25
LogP ≤ 51.12
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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

propyl 3,4-diamino-2-(2-methylprop-2-enoyloxy)benzoate
CID 174584657
(2,3,4,5,6-pentaaminophenyl) 2-methylprop-2-enoate
CID 168968326
methyl 2,4-diamino-3-fluorobenzoate
CID 171030777
dimethyl 2,3-dimethoxybenzene-1,4-dicarboxylate
CID 10682339
[2,6-bis(methylamino)phenyl] 2-methylprop-2-enoate
CID 134554194
methyl 2-amino-3-prop-1-en-2-yloxybenzoate
CID 147554214
(2-amino-5-methylphenyl) 2-methylprop-2-enoate
CID 174418945
methyl 2-amino-3,4-difluorobenzoate
CID 22621156
methyl 4-amino-3-hydroxy-2-methylbenzoate;hydrochloride
CID 155973615
methyl 2,3-diamino-6-fluorobenzoate
CID 22464954
methyl 3,4-diamino-2-(2,2-dimethoxyethyl)benzoate
CID 150401699
2-amino-3-(2-methylprop-2-enoyloxy)benzoic acid
CID 23083813

Frequently Asked Questions

What is the IUPAC name of methyl 3,4-diamino-2-(2-methylprop-2-enoyloxy)benzoate?
The IUPAC name of methyl 3,4-diamino-2-(2-methylprop-2-enoyloxy)benzoate (CID 174584414) is methyl 3,4-diamino-2-(2-methylprop-2-enoyloxy)benzoate.
What is the SMILES notation for methyl 3,4-diamino-2-(2-methylprop-2-enoyloxy)benzoate?
The canonical SMILES for methyl 3,4-diamino-2-(2-methylprop-2-enoyloxy)benzoate is C=C(C)C(=O)Oc1c(C(=O)OC)ccc(N)c1N.
What is the InChIKey of methyl 3,4-diamino-2-(2-methylprop-2-enoyloxy)benzoate?
The InChIKey is GGZJZPNEIAPKKH-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H14N2O4/c1-6(2)11(15)18-10-7(12(16)17-3)4-5-8(13)9(10)14/h4-5H,1,13-14H2,2-3H3.
What are the key properties of methyl 3,4-diamino-2-(2-methylprop-2-enoyloxy)benzoate?
methyl 3,4-diamino-2-(2-methylprop-2-enoyloxy)benzoate has a molecular weight of 250.25 g/mol, XLogP of 1.12, 3 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 3,4-diamino-2-(2-methylprop-2-enoyloxy)benzoate is sourced from PubChem (CID 174584414), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).