methyl 2-amino-4-[1-methoxy-3-(methylideneamino)-1-oxopropan-2-yl]-4H-chromene-3-carboxylate

C16H18N2O5 — CID 131976504

IUPACmethyl 2-amino-4-[1-methoxy-3-(methylideneamino)-1-oxopropan-2-yl]-4H-chromene-3-carboxylate
SMILESC=NCC(C(=O)OC)C1C(C(=O)OC)=C(N)Oc2ccccc21
InChIInChI=1S/C16H18N2O5/c1-18-8-10(15(19)21-2)12-9-6-4-5-7-11(9)23-14(17)13(12)16(20)22-3/h4-7,10,12H,1,8,17H2,2-3H3
InChIKeyQVMARLIPNQZWDS-UHFFFAOYSA-N
MW318.33 g/mol
LogP1.00
Rot. Bonds5

About methyl 2-amino-4-[1-methoxy-3-(methylideneamino)-1-oxopropan-2-yl]-4H-chromene-3-carboxylate

methyl 2-amino-4-[1-methoxy-3-(methylideneamino)-1-oxopropan-2-yl]-4H-chromene-3-carboxylate (PubChem CID 131976504) has the molecular formula C16H18N2O5 and a molecular weight of 318.33 g/mol. Its IUPAC name is methyl 2-amino-4-[1-methoxy-3-(methylideneamino)-1-oxopropan-2-yl]-4H-chromene-3-carboxylate.

Molecular Properties

Compound Namemethyl 2-amino-4-[1-methoxy-3-(methylideneamino)-1-oxopropan-2-yl]-4H-chromene-3-carboxylate
PubChem CID131976504
Molecular FormulaC16H18N2O5
Molecular Weight318.33 g/mol
Exact Mass318.12
IUPAC Namemethyl 2-amino-4-[1-methoxy-3-(methylideneamino)-1-oxopropan-2-yl]-4H-chromene-3-carboxylate
SMILESC=NCC(C(=O)OC)C1C(C(=O)OC)=C(N)Oc2ccccc21
InChIInChI=1S/C16H18N2O5/c1-18-8-10(15(19)21-2)12-9-6-4-5-7-11(9)23-14(17)13(12)16(20)22-3/h4-7,10,12H,1,8,17H2,2-3H3
InChIKeyQVMARLIPNQZWDS-UHFFFAOYSA-N
XLogP1.00
TPSA100.21 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500318.33
LogP ≤ 51.00
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of methyl 2-amino-4-[1-methoxy-3-(methylideneamino)-1-oxopropan-2-yl]-4H-chromene-3-carboxylate?
The IUPAC name of methyl 2-amino-4-[1-methoxy-3-(methylideneamino)-1-oxopropan-2-yl]-4H-chromene-3-carboxylate (CID 131976504) is methyl 2-amino-4-[1-methoxy-3-(methylideneamino)-1-oxopropan-2-yl]-4H-chromene-3-carboxylate.
What is the SMILES notation for methyl 2-amino-4-[1-methoxy-3-(methylideneamino)-1-oxopropan-2-yl]-4H-chromene-3-carboxylate?
The canonical SMILES for methyl 2-amino-4-[1-methoxy-3-(methylideneamino)-1-oxopropan-2-yl]-4H-chromene-3-carboxylate is C=NCC(C(=O)OC)C1C(C(=O)OC)=C(N)Oc2ccccc21.
What is the InChIKey of methyl 2-amino-4-[1-methoxy-3-(methylideneamino)-1-oxopropan-2-yl]-4H-chromene-3-carboxylate?
The InChIKey is QVMARLIPNQZWDS-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H18N2O5/c1-18-8-10(15(19)21-2)12-9-6-4-5-7-11(9)23-14(17)13(12)16(20)22-3/h4-7,10,12H,1,8,17H2,2-3H3.
What are the key properties of methyl 2-amino-4-[1-methoxy-3-(methylideneamino)-1-oxopropan-2-yl]-4H-chromene-3-carboxylate?
methyl 2-amino-4-[1-methoxy-3-(methylideneamino)-1-oxopropan-2-yl]-4H-chromene-3-carboxylate has a molecular weight of 318.33 g/mol, XLogP of 1.00, 5 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 2-amino-4-[1-methoxy-3-(methylideneamino)-1-oxopropan-2-yl]-4H-chromene-3-carboxylate is sourced from PubChem (CID 131976504), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).