ethyl 4-[bis(2-chloroethyl)amino]-1-methylpyrrole-2-carboxylate

C12H18Cl2N2O2 — CID 14526090

IUPACethyl 4-[bis(2-chloroethyl)amino]-1-methylpyrrole-2-carboxylate
SMILESCCOC(=O)c1cc(N(CCCl)CCCl)cn1C
InChIInChI=1S/C12H18Cl2N2O2/c1-3-18-12(17)11-8-10(9-15(11)2)16(6-4-13)7-5-14/h8-9H,3-7H2,1-2H3
InChIKeyRTTLZNLPZWTPNH-UHFFFAOYSA-N
MW293.19 g/mol
LogP2.49
Rot. Bonds7

About ethyl 4-[bis(2-chloroethyl)amino]-1-methylpyrrole-2-carboxylate

ethyl 4-[bis(2-chloroethyl)amino]-1-methylpyrrole-2-carboxylate (PubChem CID 14526090) has the molecular formula C12H18Cl2N2O2 and a molecular weight of 293.19 g/mol. Its IUPAC name is ethyl 4-[bis(2-chloroethyl)amino]-1-methylpyrrole-2-carboxylate.

Molecular Properties

Compound Nameethyl 4-[bis(2-chloroethyl)amino]-1-methylpyrrole-2-carboxylate
PubChem CID14526090
Molecular FormulaC12H18Cl2N2O2
Molecular Weight293.19 g/mol
Exact Mass292.07
IUPAC Nameethyl 4-[bis(2-chloroethyl)amino]-1-methylpyrrole-2-carboxylate
SMILESCCOC(=O)c1cc(N(CCCl)CCCl)cn1C
InChIInChI=1S/C12H18Cl2N2O2/c1-3-18-12(17)11-8-10(9-15(11)2)16(6-4-13)7-5-14/h8-9H,3-7H2,1-2H3
InChIKeyRTTLZNLPZWTPNH-UHFFFAOYSA-N
XLogP2.49
TPSA34.47 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500293.19
LogP ≤ 52.49
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of ethyl 4-[bis(2-chloroethyl)amino]-1-methylpyrrole-2-carboxylate?
The IUPAC name of ethyl 4-[bis(2-chloroethyl)amino]-1-methylpyrrole-2-carboxylate (CID 14526090) is ethyl 4-[bis(2-chloroethyl)amino]-1-methylpyrrole-2-carboxylate.
What is the SMILES notation for ethyl 4-[bis(2-chloroethyl)amino]-1-methylpyrrole-2-carboxylate?
The canonical SMILES for ethyl 4-[bis(2-chloroethyl)amino]-1-methylpyrrole-2-carboxylate is CCOC(=O)c1cc(N(CCCl)CCCl)cn1C.
What is the InChIKey of ethyl 4-[bis(2-chloroethyl)amino]-1-methylpyrrole-2-carboxylate?
The InChIKey is RTTLZNLPZWTPNH-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H18Cl2N2O2/c1-3-18-12(17)11-8-10(9-15(11)2)16(6-4-13)7-5-14/h8-9H,3-7H2,1-2H3.
What are the key properties of ethyl 4-[bis(2-chloroethyl)amino]-1-methylpyrrole-2-carboxylate?
ethyl 4-[bis(2-chloroethyl)amino]-1-methylpyrrole-2-carboxylate has a molecular weight of 293.19 g/mol, XLogP of 2.49, 7 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 4-[bis(2-chloroethyl)amino]-1-methylpyrrole-2-carboxylate is sourced from PubChem (CID 14526090), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).