5-chloro-N-[(1-ethylpyrrol-3-yl)methyl]-2-nitroaniline

C13H14ClN3O2 — CID 66414531

IUPAC5-chloro-N-[(1-ethylpyrrol-3-yl)methyl]-2-nitroaniline
SMILESCCn1ccc(CNc2cc(Cl)ccc2[N+](=O)[O-])c1
InChIInChI=1S/C13H14ClN3O2/c1-2-16-6-5-10(9-16)8-15-12-7-11(14)3-4-13(12)17(18)19/h3-7,9,15H,2,8H2,1H3
InChIKeyHKPNOJSEIJFDLM-UHFFFAOYSA-N
MW279.73 g/mol
LogP3.68
Rot. Bonds5

About 5-chloro-N-[(1-ethylpyrrol-3-yl)methyl]-2-nitroaniline

5-chloro-N-[(1-ethylpyrrol-3-yl)methyl]-2-nitroaniline (PubChem CID 66414531) has the molecular formula C13H14ClN3O2 and a molecular weight of 279.73 g/mol. Its IUPAC name is 5-chloro-N-[(1-ethylpyrrol-3-yl)methyl]-2-nitroaniline.

Molecular Properties

Compound Name5-chloro-N-[(1-ethylpyrrol-3-yl)methyl]-2-nitroaniline
PubChem CID66414531
Molecular FormulaC13H14ClN3O2
Molecular Weight279.73 g/mol
Exact Mass279.08
IUPAC Name5-chloro-N-[(1-ethylpyrrol-3-yl)methyl]-2-nitroaniline
SMILESCCn1ccc(CNc2cc(Cl)ccc2[N+](=O)[O-])c1
InChIInChI=1S/C13H14ClN3O2/c1-2-16-6-5-10(9-16)8-15-12-7-11(14)3-4-13(12)17(18)19/h3-7,9,15H,2,8H2,1H3
InChIKeyHKPNOJSEIJFDLM-UHFFFAOYSA-N
XLogP3.68
TPSA60.10 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500279.73
LogP ≤ 53.68
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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

5-chloro-N-[(1-ethylpyrrol-3-yl)methyl]-2-fluoroaniline
CID 66397354
2-bromo-5-chloro-N-[(1-ethylpyrrol-3-yl)methyl]aniline
CID 81263251
N-[(1-ethylpyrrol-3-yl)methyl]-4-fluoro-3-nitroaniline
CID 66414155
4-[(5-chloro-2-nitroanilino)methyl]phenol
CID 43685982
5-chloro-N-[(1-ethylimidazol-2-yl)methyl]-2-nitroaniline
CID 55064819
5-chloro-N-[(3-chloro-4-methylphenyl)methyl]-2-nitroaniline
CID 106816332
N-[[4-(2-aminoethyl)phenyl]methyl]-5-chloro-2-nitroaniline
CID 115471828
N-[(1-ethylpyrrol-3-yl)methyl]-2-fluoro-6-nitroaniline
CID 81310609
N-[(3-bromo-4-fluorophenyl)methyl]-5-chloro-2-nitroaniline
CID 43686072
5-chloro-N-[(4-chloro-2-fluorophenyl)methyl]-2-nitroaniline
CID 114841688
3-[(5-chloro-2-nitroanilino)methyl]benzonitrile
CID 43686029
5-chloro-N-hexyl-2-nitroaniline
CID 43685977

Frequently Asked Questions

What is the IUPAC name of 5-chloro-N-[(1-ethylpyrrol-3-yl)methyl]-2-nitroaniline?
The IUPAC name of 5-chloro-N-[(1-ethylpyrrol-3-yl)methyl]-2-nitroaniline (CID 66414531) is 5-chloro-N-[(1-ethylpyrrol-3-yl)methyl]-2-nitroaniline.
What is the SMILES notation for 5-chloro-N-[(1-ethylpyrrol-3-yl)methyl]-2-nitroaniline?
The canonical SMILES for 5-chloro-N-[(1-ethylpyrrol-3-yl)methyl]-2-nitroaniline is CCn1ccc(CNc2cc(Cl)ccc2[N+](=O)[O-])c1.
What is the InChIKey of 5-chloro-N-[(1-ethylpyrrol-3-yl)methyl]-2-nitroaniline?
The InChIKey is HKPNOJSEIJFDLM-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H14ClN3O2/c1-2-16-6-5-10(9-16)8-15-12-7-11(14)3-4-13(12)17(18)19/h3-7,9,15H,2,8H2,1H3.
What are the key properties of 5-chloro-N-[(1-ethylpyrrol-3-yl)methyl]-2-nitroaniline?
5-chloro-N-[(1-ethylpyrrol-3-yl)methyl]-2-nitroaniline has a molecular weight of 279.73 g/mol, XLogP of 3.68, 5 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 5-chloro-N-[(1-ethylpyrrol-3-yl)methyl]-2-nitroaniline is sourced from PubChem (CID 66414531), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).