methyl N-[(E)-[5-(3-chloro-4-methylphenyl)furan-2-yl]methylideneamino]carbamate

C14H13ClN2O3 — CID 6882947

IUPACmethyl N-[(E)-[5-(3-chloro-4-methylphenyl)furan-2-yl]methylideneamino]carbamate
SMILESCOC(=O)N/N=C/c1ccc(-c2ccc(C)c(Cl)c2)o1
InChIInChI=1S/C14H13ClN2O3/c1-9-3-4-10(7-12(9)15)13-6-5-11(20-13)8-16-17-14(18)19-2/h3-8H,1-2H3,(H,17,18)/b16-8+
InChIKeyYPUQVWTUHSHATB-LZYBPNLTSA-N
MW292.72 g/mol
LogP3.60
Rot. Bonds3

About methyl N-[(E)-[5-(3-chloro-4-methylphenyl)furan-2-yl]methylideneamino]carbamate

methyl N-[(E)-[5-(3-chloro-4-methylphenyl)furan-2-yl]methylideneamino]carbamate (PubChem CID 6882947) has the molecular formula C14H13ClN2O3 and a molecular weight of 292.72 g/mol. Its IUPAC name is methyl N-[(E)-[5-(3-chloro-4-methylphenyl)furan-2-yl]methylideneamino]carbamate.

Molecular Properties

Compound Namemethyl N-[(E)-[5-(3-chloro-4-methylphenyl)furan-2-yl]methylideneamino]carbamate
PubChem CID6882947
Molecular FormulaC14H13ClN2O3
Molecular Weight292.72 g/mol
Exact Mass292.06
IUPAC Namemethyl N-[(E)-[5-(3-chloro-4-methylphenyl)furan-2-yl]methylideneamino]carbamate
SMILESCOC(=O)N/N=C/c1ccc(-c2ccc(C)c(Cl)c2)o1
InChIInChI=1S/C14H13ClN2O3/c1-9-3-4-10(7-12(9)15)13-6-5-11(20-13)8-16-17-14(18)19-2/h3-8H,1-2H3,(H,17,18)/b16-8+
InChIKeyYPUQVWTUHSHATB-LZYBPNLTSA-N
XLogP3.60
TPSA63.83 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500292.72
LogP ≤ 53.60
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of methyl N-[(E)-[5-(3-chloro-4-methylphenyl)furan-2-yl]methylideneamino]carbamate?
The IUPAC name of methyl N-[(E)-[5-(3-chloro-4-methylphenyl)furan-2-yl]methylideneamino]carbamate (CID 6882947) is methyl N-[(E)-[5-(3-chloro-4-methylphenyl)furan-2-yl]methylideneamino]carbamate.
What is the SMILES notation for methyl N-[(E)-[5-(3-chloro-4-methylphenyl)furan-2-yl]methylideneamino]carbamate?
The canonical SMILES for methyl N-[(E)-[5-(3-chloro-4-methylphenyl)furan-2-yl]methylideneamino]carbamate is COC(=O)N/N=C/c1ccc(-c2ccc(C)c(Cl)c2)o1.
What is the InChIKey of methyl N-[(E)-[5-(3-chloro-4-methylphenyl)furan-2-yl]methylideneamino]carbamate?
The InChIKey is YPUQVWTUHSHATB-LZYBPNLTSA-N. The full InChI is InChI=1S/C14H13ClN2O3/c1-9-3-4-10(7-12(9)15)13-6-5-11(20-13)8-16-17-14(18)19-2/h3-8H,1-2H3,(H,17,18)/b16-8+.
What are the key properties of methyl N-[(E)-[5-(3-chloro-4-methylphenyl)furan-2-yl]methylideneamino]carbamate?
methyl N-[(E)-[5-(3-chloro-4-methylphenyl)furan-2-yl]methylideneamino]carbamate has a molecular weight of 292.72 g/mol, XLogP of 3.60, 3 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for methyl N-[(E)-[5-(3-chloro-4-methylphenyl)furan-2-yl]methylideneamino]carbamate is sourced from PubChem (CID 6882947), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).