(2-chlorophenyl) 2-amino-1-methylpyrrole-3-carboxylate

C12H11ClN2O2 — CID 117213621

IUPAC(2-chlorophenyl) 2-amino-1-methylpyrrole-3-carboxylate
SMILESCn1ccc(C(=O)Oc2ccccc2Cl)c1N
InChIInChI=1S/C12H11ClN2O2/c1-15-7-6-8(11(15)14)12(16)17-10-5-3-2-4-9(10)13/h2-7H,14H2,1H3
InChIKeyWUIMPIILGHALIV-UHFFFAOYSA-N
MW250.69 g/mol
LogP2.48
Rot. Bonds2

About (2-chlorophenyl) 2-amino-1-methylpyrrole-3-carboxylate

(2-chlorophenyl) 2-amino-1-methylpyrrole-3-carboxylate (PubChem CID 117213621) has the molecular formula C12H11ClN2O2 and a molecular weight of 250.69 g/mol. Its IUPAC name is (2-chlorophenyl) 2-amino-1-methylpyrrole-3-carboxylate.

Molecular Properties

Compound Name(2-chlorophenyl) 2-amino-1-methylpyrrole-3-carboxylate
PubChem CID117213621
Molecular FormulaC12H11ClN2O2
Molecular Weight250.69 g/mol
Exact Mass250.05
IUPAC Name(2-chlorophenyl) 2-amino-1-methylpyrrole-3-carboxylate
SMILESCn1ccc(C(=O)Oc2ccccc2Cl)c1N
InChIInChI=1S/C12H11ClN2O2/c1-15-7-6-8(11(15)14)12(16)17-10-5-3-2-4-9(10)13/h2-7H,14H2,1H3
InChIKeyWUIMPIILGHALIV-UHFFFAOYSA-N
XLogP2.48
TPSA57.25 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500250.69
LogP ≤ 52.48
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

(3-methylphenyl) 2-amino-1-methylpyrrole-3-carboxylate
CID 117213642
(2-methylphenyl) 2-amino-1-ethylpyrrole-3-carboxylate
CID 117213805
(2-fluorophenyl) 2-amino-1-propan-2-ylpyrrole-3-carboxylate
CID 117213812
4-O-(2-chlorophenyl) 1-O-ethyl benzene-1,4-dicarboxylate
CID 22994694
(2-chlorophenyl) 5-chloro-2-hydroxybenzoate
CID 71318938
(2-chlorophenyl) 2,4-dimethoxybenzoate
CID 2366254
(2-chlorophenyl) 4-ethylbenzoate
CID 583746
(2-chlorophenyl) (2R)-2-bromopropanoate
CID 91194587
(2-chlorophenyl) 4-(methylsulfonylmethyl)benzoate
CID 26096675
(2-chlorophenyl) 4-bromobenzoate
CID 530842
bis(2-chlorophenyl) 2-phenylbenzene-1,4-dicarboxylate
CID 70542824
(4-aminophenyl) 4-[4-(2-chlorophenoxy)carbonylphenyl]benzoate
CID 68529693

Frequently Asked Questions

What is the IUPAC name of (2-chlorophenyl) 2-amino-1-methylpyrrole-3-carboxylate?
The IUPAC name of (2-chlorophenyl) 2-amino-1-methylpyrrole-3-carboxylate (CID 117213621) is (2-chlorophenyl) 2-amino-1-methylpyrrole-3-carboxylate.
What is the SMILES notation for (2-chlorophenyl) 2-amino-1-methylpyrrole-3-carboxylate?
The canonical SMILES for (2-chlorophenyl) 2-amino-1-methylpyrrole-3-carboxylate is Cn1ccc(C(=O)Oc2ccccc2Cl)c1N.
What is the InChIKey of (2-chlorophenyl) 2-amino-1-methylpyrrole-3-carboxylate?
The InChIKey is WUIMPIILGHALIV-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H11ClN2O2/c1-15-7-6-8(11(15)14)12(16)17-10-5-3-2-4-9(10)13/h2-7H,14H2,1H3.
What are the key properties of (2-chlorophenyl) 2-amino-1-methylpyrrole-3-carboxylate?
(2-chlorophenyl) 2-amino-1-methylpyrrole-3-carboxylate has a molecular weight of 250.69 g/mol, XLogP of 2.48, 2 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (2-chlorophenyl) 2-amino-1-methylpyrrole-3-carboxylate is sourced from PubChem (CID 117213621), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).