methyl 1-[[4-[amino(chloro)amino]phenyl]methyl]-4-chlorocyclohexa-2,4-diene-1-carboxylate

C15H16Cl2N2O2 — CID 152588917

IUPACmethyl 1-[[4-[amino(chloro)amino]phenyl]methyl]-4-chlorocyclohexa-2,4-diene-1-carboxylate
SMILESCOC(=O)C1(Cc2ccc(N(N)Cl)cc2)C=CC(Cl)=CC1
InChIInChI=1S/C15H16Cl2N2O2/c1-21-14(20)15(8-6-12(16)7-9-15)10-11-2-4-13(5-3-11)19(17)18/h2-8H,9-10,18H2,1H3
InChIKeyYVBCFIMUEBVVGY-UHFFFAOYSA-N
MW327.21 g/mol
LogP3.31
Rot. Bonds4

About methyl 1-[[4-[amino(chloro)amino]phenyl]methyl]-4-chlorocyclohexa-2,4-diene-1-carboxylate

methyl 1-[[4-[amino(chloro)amino]phenyl]methyl]-4-chlorocyclohexa-2,4-diene-1-carboxylate (PubChem CID 152588917) has the molecular formula C15H16Cl2N2O2 and a molecular weight of 327.21 g/mol. Its IUPAC name is methyl 1-[[4-[amino(chloro)amino]phenyl]methyl]-4-chlorocyclohexa-2,4-diene-1-carboxylate.

Molecular Properties

Compound Namemethyl 1-[[4-[amino(chloro)amino]phenyl]methyl]-4-chlorocyclohexa-2,4-diene-1-carboxylate
PubChem CID152588917
Molecular FormulaC15H16Cl2N2O2
Molecular Weight327.21 g/mol
Exact Mass326.06
IUPAC Namemethyl 1-[[4-[amino(chloro)amino]phenyl]methyl]-4-chlorocyclohexa-2,4-diene-1-carboxylate
SMILESCOC(=O)C1(Cc2ccc(N(N)Cl)cc2)C=CC(Cl)=CC1
InChIInChI=1S/C15H16Cl2N2O2/c1-21-14(20)15(8-6-12(16)7-9-15)10-11-2-4-13(5-3-11)19(17)18/h2-8H,9-10,18H2,1H3
InChIKeyYVBCFIMUEBVVGY-UHFFFAOYSA-N
XLogP3.31
TPSA55.56 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500327.21
LogP ≤ 53.31
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'hydrazine', 'substructure': 'N/A'}, {'alert_name': 'N-halo', '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 1-[[4-[amino(chloro)amino]phenyl]methyl]-4-chlorocyclohexa-2,4-diene-1-carboxylate?
The IUPAC name of methyl 1-[[4-[amino(chloro)amino]phenyl]methyl]-4-chlorocyclohexa-2,4-diene-1-carboxylate (CID 152588917) is methyl 1-[[4-[amino(chloro)amino]phenyl]methyl]-4-chlorocyclohexa-2,4-diene-1-carboxylate.
What is the SMILES notation for methyl 1-[[4-[amino(chloro)amino]phenyl]methyl]-4-chlorocyclohexa-2,4-diene-1-carboxylate?
The canonical SMILES for methyl 1-[[4-[amino(chloro)amino]phenyl]methyl]-4-chlorocyclohexa-2,4-diene-1-carboxylate is COC(=O)C1(Cc2ccc(N(N)Cl)cc2)C=CC(Cl)=CC1.
What is the InChIKey of methyl 1-[[4-[amino(chloro)amino]phenyl]methyl]-4-chlorocyclohexa-2,4-diene-1-carboxylate?
The InChIKey is YVBCFIMUEBVVGY-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H16Cl2N2O2/c1-21-14(20)15(8-6-12(16)7-9-15)10-11-2-4-13(5-3-11)19(17)18/h2-8H,9-10,18H2,1H3.
What are the key properties of methyl 1-[[4-[amino(chloro)amino]phenyl]methyl]-4-chlorocyclohexa-2,4-diene-1-carboxylate?
methyl 1-[[4-[amino(chloro)amino]phenyl]methyl]-4-chlorocyclohexa-2,4-diene-1-carboxylate has a molecular weight of 327.21 g/mol, XLogP of 3.31, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 1-[[4-[amino(chloro)amino]phenyl]methyl]-4-chlorocyclohexa-2,4-diene-1-carboxylate is sourced from PubChem (CID 152588917), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).