methyl 6-[(1-amino-2-chloroethylidene)amino]-2,3-dihydro-1,4-benzodioxine-7-carboxylate

C12H13ClN2O4 — CID 169367570

IUPACmethyl 6-[(1-amino-2-chloroethylidene)amino]-2,3-dihydro-1,4-benzodioxine-7-carboxylate
SMILESCOC(=O)c1cc2c(cc1/N=C(/N)CCl)OCCO2
InChIInChI=1S/C12H13ClN2O4/c1-17-12(16)7-4-9-10(19-3-2-18-9)5-8(7)15-11(14)6-13/h4-5H,2-3,6H2,1H3,(H2,14,15)
InChIKeyRCCYBFATEDXCSE-UHFFFAOYSA-N
MW284.70 g/mol
LogP1.47
Rot. Bonds3

About methyl 6-[(1-amino-2-chloroethylidene)amino]-2,3-dihydro-1,4-benzodioxine-7-carboxylate

methyl 6-[(1-amino-2-chloroethylidene)amino]-2,3-dihydro-1,4-benzodioxine-7-carboxylate (PubChem CID 169367570) has the molecular formula C12H13ClN2O4 and a molecular weight of 284.70 g/mol. Its IUPAC name is methyl 6-[(1-amino-2-chloroethylidene)amino]-2,3-dihydro-1,4-benzodioxine-7-carboxylate.

Molecular Properties

Compound Namemethyl 6-[(1-amino-2-chloroethylidene)amino]-2,3-dihydro-1,4-benzodioxine-7-carboxylate
PubChem CID169367570
Molecular FormulaC12H13ClN2O4
Molecular Weight284.70 g/mol
Exact Mass284.06
IUPAC Namemethyl 6-[(1-amino-2-chloroethylidene)amino]-2,3-dihydro-1,4-benzodioxine-7-carboxylate
SMILESCOC(=O)c1cc2c(cc1/N=C(/N)CCl)OCCO2
InChIInChI=1S/C12H13ClN2O4/c1-17-12(16)7-4-9-10(19-3-2-18-9)5-8(7)15-11(14)6-13/h4-5H,2-3,6H2,1H3,(H2,14,15)
InChIKeyRCCYBFATEDXCSE-UHFFFAOYSA-N
XLogP1.47
TPSA83.14 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500284.70
LogP ≤ 51.47
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'alkyl_halide', 'substructure': 'N/A'}, {'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'imine_2', 'substructure': 'N/A'}

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Related Compounds

methyl 6-[[(cyanoamino)-methylsulfanylmethylidene]amino]-2,3-dihydro-1,4-benzodioxine-7-carboxylate
CID 169362653
methyl 4-[(1-amino-2-chloroethylidene)amino]-3-methylbenzoate
CID 169364915
methyl 2-[(1-amino-2-chloroethylidene)amino]-3,4,5-trimethoxybenzoate
CID 169368257
methyl 6-[[2-(dimethylamino)acetyl]amino]-2,3-dihydro-1,4-benzodioxine-7-carboxylate
CID 54105245
methyl 6-[(2-cyanoacetyl)amino]-2,3-dihydro-1,4-benzodioxine-7-carboxylate
CID 168522289
2-[(1-amino-2-chloroethylidene)amino]-4-chloro-N,N-dimethylbenzamide
CID 169365881
4-[(1-amino-2-chloroethylidene)amino]-5-chloro-2-methoxybenzoic acid
CID 169365021
methyl 3-[2-[(1-amino-2-chloroethylidene)amino]phenyl]prop-2-enoate
CID 169366626
methyl 6-fluoro-1,3-benzodioxole-5-carboxylate
CID 166609696
methyl 4-[[N'-(2,3-dihydro-1,4-benzodioxin-6-yl)carbamimidoyl]sulfanylmethyl]benzoate
CID 8902849
3-[(1-amino-2-chloroethylidene)amino]-4-methoxy-N,N-dimethylbenzamide
CID 169365940
methyl 6-(3,4,5-trimethoxyanilino)-2,3-dihydro-1,4-benzodioxine-7-carboxylate
CID 163322346

Frequently Asked Questions

What is the IUPAC name of methyl 6-[(1-amino-2-chloroethylidene)amino]-2,3-dihydro-1,4-benzodioxine-7-carboxylate?
The IUPAC name of methyl 6-[(1-amino-2-chloroethylidene)amino]-2,3-dihydro-1,4-benzodioxine-7-carboxylate (CID 169367570) is methyl 6-[(1-amino-2-chloroethylidene)amino]-2,3-dihydro-1,4-benzodioxine-7-carboxylate.
What is the SMILES notation for methyl 6-[(1-amino-2-chloroethylidene)amino]-2,3-dihydro-1,4-benzodioxine-7-carboxylate?
The canonical SMILES for methyl 6-[(1-amino-2-chloroethylidene)amino]-2,3-dihydro-1,4-benzodioxine-7-carboxylate is COC(=O)c1cc2c(cc1/N=C(/N)CCl)OCCO2.
What is the InChIKey of methyl 6-[(1-amino-2-chloroethylidene)amino]-2,3-dihydro-1,4-benzodioxine-7-carboxylate?
The InChIKey is RCCYBFATEDXCSE-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H13ClN2O4/c1-17-12(16)7-4-9-10(19-3-2-18-9)5-8(7)15-11(14)6-13/h4-5H,2-3,6H2,1H3,(H2,14,15).
What are the key properties of methyl 6-[(1-amino-2-chloroethylidene)amino]-2,3-dihydro-1,4-benzodioxine-7-carboxylate?
methyl 6-[(1-amino-2-chloroethylidene)amino]-2,3-dihydro-1,4-benzodioxine-7-carboxylate has a molecular weight of 284.70 g/mol, XLogP of 1.47, 3 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 6-[(1-amino-2-chloroethylidene)amino]-2,3-dihydro-1,4-benzodioxine-7-carboxylate is sourced from PubChem (CID 169367570), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).