methyl 5-[(3-chloro-4-nitroanilino)methyl]-1H-pyrrole-2-carboxylate

C13H12ClN3O4 — CID 82865353

IUPACmethyl 5-[(3-chloro-4-nitroanilino)methyl]-1H-pyrrole-2-carboxylate
SMILESCOC(=O)c1ccc(CNc2ccc([N+](=O)[O-])c(Cl)c2)[nH]1
InChIInChI=1S/C13H12ClN3O4/c1-21-13(18)11-4-2-9(16-11)7-15-8-3-5-12(17(19)20)10(14)6-8/h2-6,15-16H,7H2,1H3
InChIKeyJQAXLLPOAUQAJM-UHFFFAOYSA-N
MW309.71 g/mol
LogP2.97
Rot. Bonds5

About methyl 5-[(3-chloro-4-nitroanilino)methyl]-1H-pyrrole-2-carboxylate

methyl 5-[(3-chloro-4-nitroanilino)methyl]-1H-pyrrole-2-carboxylate (PubChem CID 82865353) has the molecular formula C13H12ClN3O4 and a molecular weight of 309.71 g/mol. Its IUPAC name is methyl 5-[(3-chloro-4-nitroanilino)methyl]-1H-pyrrole-2-carboxylate.

Molecular Properties

Compound Namemethyl 5-[(3-chloro-4-nitroanilino)methyl]-1H-pyrrole-2-carboxylate
PubChem CID82865353
Molecular FormulaC13H12ClN3O4
Molecular Weight309.71 g/mol
Exact Mass309.05
IUPAC Namemethyl 5-[(3-chloro-4-nitroanilino)methyl]-1H-pyrrole-2-carboxylate
SMILESCOC(=O)c1ccc(CNc2ccc([N+](=O)[O-])c(Cl)c2)[nH]1
InChIInChI=1S/C13H12ClN3O4/c1-21-13(18)11-4-2-9(16-11)7-15-8-3-5-12(17(19)20)10(14)6-8/h2-6,15-16H,7H2,1H3
InChIKeyJQAXLLPOAUQAJM-UHFFFAOYSA-N
XLogP2.97
TPSA97.26 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500309.71
LogP ≤ 52.97
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

methyl 5-[(4-methyl-3-nitroanilino)methyl]-1H-pyrrole-2-carboxylate
CID 79407036
methyl 5-[(3-chloro-4-fluoroanilino)methyl]-1H-pyrrole-2-carboxylate
CID 79415612
2-chloro-5-[(5-methoxycarbonyl-1H-pyrrol-2-yl)methylamino]benzoic acid
CID 79408033
methyl 5-[(3,4-dicyanoanilino)methyl]-1H-pyrrole-2-carboxylate
CID 107788431
3-chloro-N-[(4-ethylphenyl)methyl]-4-nitroaniline
CID 82864531
3-chloro-N-[[4-(methoxymethyl)phenyl]methyl]-4-nitroaniline
CID 82865316
methyl 5-[(4-propan-2-ylanilino)methyl]-1H-pyrrole-2-carboxylate
CID 79415604
methyl 5-[(4-methoxy-3-methylanilino)methyl]-1H-pyrrole-2-carboxylate
CID 79415382
3-chloro-N-[(4-methoxy-3-methylphenyl)methyl]-4-nitroaniline
CID 82865308
3-chloro-N-[(3-chloro-4-methylphenyl)methyl]-4-nitroaniline
CID 106817045
3-chloro-N-[(4-ethoxyphenyl)methyl]-4-nitroaniline
CID 82865358
3-chloro-N-[(5-chloro-2-methoxyphenyl)methyl]-4-nitroaniline
CID 82862816

Frequently Asked Questions

What is the IUPAC name of methyl 5-[(3-chloro-4-nitroanilino)methyl]-1H-pyrrole-2-carboxylate?
The IUPAC name of methyl 5-[(3-chloro-4-nitroanilino)methyl]-1H-pyrrole-2-carboxylate (CID 82865353) is methyl 5-[(3-chloro-4-nitroanilino)methyl]-1H-pyrrole-2-carboxylate.
What is the SMILES notation for methyl 5-[(3-chloro-4-nitroanilino)methyl]-1H-pyrrole-2-carboxylate?
The canonical SMILES for methyl 5-[(3-chloro-4-nitroanilino)methyl]-1H-pyrrole-2-carboxylate is COC(=O)c1ccc(CNc2ccc([N+](=O)[O-])c(Cl)c2)[nH]1.
What is the InChIKey of methyl 5-[(3-chloro-4-nitroanilino)methyl]-1H-pyrrole-2-carboxylate?
The InChIKey is JQAXLLPOAUQAJM-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H12ClN3O4/c1-21-13(18)11-4-2-9(16-11)7-15-8-3-5-12(17(19)20)10(14)6-8/h2-6,15-16H,7H2,1H3.
What are the key properties of methyl 5-[(3-chloro-4-nitroanilino)methyl]-1H-pyrrole-2-carboxylate?
methyl 5-[(3-chloro-4-nitroanilino)methyl]-1H-pyrrole-2-carboxylate has a molecular weight of 309.71 g/mol, XLogP of 2.97, 5 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 5-[(3-chloro-4-nitroanilino)methyl]-1H-pyrrole-2-carboxylate is sourced from PubChem (CID 82865353), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).