methyl 1-(1-chloroethyl)-2-iminopyridine-4-carboxylate

C9H11ClN2O2 — CID 146550218

IUPACmethyl 1-(1-chloroethyl)-2-iminopyridine-4-carboxylate
SMILES[H]/N=c1\cc(C(=O)OC)ccn1C(C)Cl
InChIInChI=1S/C9H11ClN2O2/c1-6(10)12-4-3-7(5-8(12)11)9(13)14-2/h3-6,11H,1-2H3/b11-8+
InChIKeyKQCBMVVMIGLXPO-DHZHZOJOSA-N
MW214.65 g/mol
LogP1.51
Rot. Bonds2

About methyl 1-(1-chloroethyl)-2-iminopyridine-4-carboxylate

methyl 1-(1-chloroethyl)-2-iminopyridine-4-carboxylate (PubChem CID 146550218) has the molecular formula C9H11ClN2O2 and a molecular weight of 214.65 g/mol. Its IUPAC name is methyl 1-(1-chloroethyl)-2-iminopyridine-4-carboxylate.

Molecular Properties

Compound Namemethyl 1-(1-chloroethyl)-2-iminopyridine-4-carboxylate
PubChem CID146550218
Molecular FormulaC9H11ClN2O2
Molecular Weight214.65 g/mol
Exact Mass214.05
IUPAC Namemethyl 1-(1-chloroethyl)-2-iminopyridine-4-carboxylate
SMILES[H]/N=c1\cc(C(=O)OC)ccn1C(C)Cl
InChIInChI=1S/C9H11ClN2O2/c1-6(10)12-4-3-7(5-8(12)11)9(13)14-2/h3-6,11H,1-2H3/b11-8+
InChIKeyKQCBMVVMIGLXPO-DHZHZOJOSA-N
XLogP1.51
TPSA55.08 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500214.65
LogP ≤ 51.51
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

methyl 1-ethanimidoyl-2-iminopyridine-4-carboxylate
CID 155134040
methyl 1-(1-methoxy-1-oxopropan-2-yl)-2-oxopyridine-4-carboxylate
CID 46868567
methyl 5-amino-2-imino-1-propan-2-ylpyridine-4-carboxylate
CID 146386239
methyl 1-ethenyl-6-iminopyridine-3-carboxylate
CID 142237398
methyl 3-[[(2S)-2-chloropropanoyl]amino]-4-methylbenzoate
CID 93262404
methyl 1-hydroxy-2-sulfanylidenepyridine-4-carboxylate
CID 154126498
methyl 3,4-ditert-butylbenzoate
CID 14173309
methyl 2-propan-2-yl-[1,2,4]triazolo[1,5-a]pyridine-7-carboxylate
CID 117135307
CID 70265363
CID 70265363
CID 159558349
CID 159558349
methyl 4-(2,2-dichloroacetyl)-3-methylbenzoate
CID 146011211
deuterio(fluoro)methane;methyl 2-oxo-1-propan-2-ylpyridine-4-carboxylate;methyl 2-oxo-1H-pyridine-4-carboxylate
CID 161175975

Frequently Asked Questions

What is the IUPAC name of methyl 1-(1-chloroethyl)-2-iminopyridine-4-carboxylate?
The IUPAC name of methyl 1-(1-chloroethyl)-2-iminopyridine-4-carboxylate (CID 146550218) is methyl 1-(1-chloroethyl)-2-iminopyridine-4-carboxylate.
What is the SMILES notation for methyl 1-(1-chloroethyl)-2-iminopyridine-4-carboxylate?
The canonical SMILES for methyl 1-(1-chloroethyl)-2-iminopyridine-4-carboxylate is [H]/N=c1\cc(C(=O)OC)ccn1C(C)Cl.
What is the InChIKey of methyl 1-(1-chloroethyl)-2-iminopyridine-4-carboxylate?
The InChIKey is KQCBMVVMIGLXPO-DHZHZOJOSA-N. The full InChI is InChI=1S/C9H11ClN2O2/c1-6(10)12-4-3-7(5-8(12)11)9(13)14-2/h3-6,11H,1-2H3/b11-8+.
What are the key properties of methyl 1-(1-chloroethyl)-2-iminopyridine-4-carboxylate?
methyl 1-(1-chloroethyl)-2-iminopyridine-4-carboxylate has a molecular weight of 214.65 g/mol, XLogP of 1.51, 2 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 1-(1-chloroethyl)-2-iminopyridine-4-carboxylate is sourced from PubChem (CID 146550218), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).