methyl 4-amino-2-isocyanato-5-methoxybenzoate

C10H10N2O4 — CID 163648384

IUPACmethyl 4-amino-2-isocyanato-5-methoxybenzoate
SMILESCOC(=O)c1cc(OC)c(N)cc1N=C=O
InChIInChI=1S/C10H10N2O4/c1-15-9-3-6(10(14)16-2)8(12-5-13)4-7(9)11/h3-4H,11H2,1-2H3
InChIKeyIKEABDQZZHHKLS-UHFFFAOYSA-N
MW222.20 g/mol
LogP1.03
Rot. Bonds3

About methyl 4-amino-2-isocyanato-5-methoxybenzoate

methyl 4-amino-2-isocyanato-5-methoxybenzoate (PubChem CID 163648384) has the molecular formula C10H10N2O4 and a molecular weight of 222.20 g/mol. Its IUPAC name is methyl 4-amino-2-isocyanato-5-methoxybenzoate.

Molecular Properties

Compound Namemethyl 4-amino-2-isocyanato-5-methoxybenzoate
PubChem CID163648384
Molecular FormulaC10H10N2O4
Molecular Weight222.20 g/mol
Exact Mass222.06
IUPAC Namemethyl 4-amino-2-isocyanato-5-methoxybenzoate
SMILESCOC(=O)c1cc(OC)c(N)cc1N=C=O
InChIInChI=1S/C10H10N2O4/c1-15-9-3-6(10(14)16-2)8(12-5-13)4-7(9)11/h3-4H,11H2,1-2H3
InChIKeyIKEABDQZZHHKLS-UHFFFAOYSA-N
XLogP1.03
TPSA90.98 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds3
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500222.20
LogP ≤ 51.03
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'aniline', 'substructure': 'N/A'}, {'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'isocyanate', 'substructure': 'N/A'}

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Related Compounds

methyl 2,5-diamino-4-methoxybenzoate
CID 171030789
methyl 4-amino-5-methoxy-2-(trifluoromethyl)benzoate
CID 67254453
methyl 3-isocyanatopyridine-4-carboxylate
CID 46909403
4-bromo-2-methoxy-5-methylaniline;methyl 4-amino-5-methoxy-2-methylbenzoate
CID 165064498
dimethyl 4,5-diaminobenzene-1,2-dicarboxylate
CID 14574480
methyl 2-amino-5-thiomorpholin-4-yl-4-(trifluoromethyl)benzoate;methyl 2-isocyanato-5-thiomorpholin-4-yl-4-(trifluoromethyl)benzoate
CID 160781028
4,5-dimethoxy-2-methoxycarbonylbenzoic acid
CID 23423205
methyl 4-amino-3-methoxybenzoate
CID 602411
5-chloro-4-isocyanato-2-methoxybenzoic acid
CID 169352064
methyl 2-(dimethylaminomethylideneamino)-4,5-dimethoxybenzoate
CID 163275550
methyl 4-chloro-6-isocyanato-5-methoxy-1-benzofuran-2-carboxylate
CID 169355547
methyl 2-fluoro-4,5-dimethoxybenzoate
CID 86155175

Frequently Asked Questions

What is the IUPAC name of methyl 4-amino-2-isocyanato-5-methoxybenzoate?
The IUPAC name of methyl 4-amino-2-isocyanato-5-methoxybenzoate (CID 163648384) is methyl 4-amino-2-isocyanato-5-methoxybenzoate.
What is the SMILES notation for methyl 4-amino-2-isocyanato-5-methoxybenzoate?
The canonical SMILES for methyl 4-amino-2-isocyanato-5-methoxybenzoate is COC(=O)c1cc(OC)c(N)cc1N=C=O.
What is the InChIKey of methyl 4-amino-2-isocyanato-5-methoxybenzoate?
The InChIKey is IKEABDQZZHHKLS-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H10N2O4/c1-15-9-3-6(10(14)16-2)8(12-5-13)4-7(9)11/h3-4H,11H2,1-2H3.
What are the key properties of methyl 4-amino-2-isocyanato-5-methoxybenzoate?
methyl 4-amino-2-isocyanato-5-methoxybenzoate has a molecular weight of 222.20 g/mol, XLogP of 1.03, 3 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 4-amino-2-isocyanato-5-methoxybenzoate is sourced from PubChem (CID 163648384), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).