5-chloro-2-nitro-4-pyrrol-1-ylaniline

C10H8ClN3O2 — CID 18548859

IUPAC5-chloro-2-nitro-4-pyrrol-1-ylaniline
SMILESNc1cc(Cl)c(-n2cccc2)cc1[N+](=O)[O-]
InChIInChI=1S/C10H8ClN3O2/c11-7-5-8(12)10(14(15)16)6-9(7)13-3-1-2-4-13/h1-6H,12H2
InChIKeyOQZSZUKPUHEUBM-UHFFFAOYSA-N
MW237.65 g/mol
LogP2.62
Rot. Bonds2

About 5-chloro-2-nitro-4-pyrrol-1-ylaniline

5-chloro-2-nitro-4-pyrrol-1-ylaniline (PubChem CID 18548859) has the molecular formula C10H8ClN3O2 and a molecular weight of 237.65 g/mol. Its IUPAC name is 5-chloro-2-nitro-4-pyrrol-1-ylaniline.

Molecular Properties

Compound Name5-chloro-2-nitro-4-pyrrol-1-ylaniline
PubChem CID18548859
Molecular FormulaC10H8ClN3O2
Molecular Weight237.65 g/mol
Exact Mass237.03
IUPAC Name5-chloro-2-nitro-4-pyrrol-1-ylaniline
SMILESNc1cc(Cl)c(-n2cccc2)cc1[N+](=O)[O-]
InChIInChI=1S/C10H8ClN3O2/c11-7-5-8(12)10(14(15)16)6-9(7)13-3-1-2-4-13/h1-6H,12H2
InChIKeyOQZSZUKPUHEUBM-UHFFFAOYSA-N
XLogP2.62
TPSA74.09 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500237.65
LogP ≤ 52.62
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'pyrrole_G(4)', 'substructure': 'N/A'}, {'alert_name': 'aniline', 'substructure': 'N/A'}, {'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Related Compounds

1-[2-chloro-5-(4-methylphenyl)sulfanyl-4-nitrophenyl]pyrrole
CID 2728526
4-chloro-5-(2-methylimidazol-1-yl)-2-nitroaniline
CID 10060798
4-chloro-5-fluoro-2-nitroaniline
CID 10465141
3-(4-amino-2-chloro-5-nitrophenyl)propanal
CID 58500827
5-(5-azaspiro[2.4]heptan-5-yl)-4-chloro-2-nitroaniline
CID 67958543
1-(2,5-dimethyl-4-nitrophenyl)pyrrole
CID 103145640
1-N-(2-aminoethyl)-2-chloro-5-nitrobenzene-1,4-diamine
CID 19827449
4-[(1S)-1-amino-2,2,2-trifluoroethyl]-5-chloro-2-nitroaniline
CID 66512272
4-chloro-2-nitroaniline
CID 6979
2-amino-5-chloro-4-nitrobenzaldehyde
CID 11344681
4-chloro-2-nitro-5-phenylsulfanylaniline
CID 13166638
2-(2-amino-4-chloro-5-nitrophenyl)ethanol
CID 11138530

Frequently Asked Questions

What is the IUPAC name of 5-chloro-2-nitro-4-pyrrol-1-ylaniline?
The IUPAC name of 5-chloro-2-nitro-4-pyrrol-1-ylaniline (CID 18548859) is 5-chloro-2-nitro-4-pyrrol-1-ylaniline.
What is the SMILES notation for 5-chloro-2-nitro-4-pyrrol-1-ylaniline?
The canonical SMILES for 5-chloro-2-nitro-4-pyrrol-1-ylaniline is Nc1cc(Cl)c(-n2cccc2)cc1[N+](=O)[O-].
What is the InChIKey of 5-chloro-2-nitro-4-pyrrol-1-ylaniline?
The InChIKey is OQZSZUKPUHEUBM-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H8ClN3O2/c11-7-5-8(12)10(14(15)16)6-9(7)13-3-1-2-4-13/h1-6H,12H2.
What are the key properties of 5-chloro-2-nitro-4-pyrrol-1-ylaniline?
5-chloro-2-nitro-4-pyrrol-1-ylaniline has a molecular weight of 237.65 g/mol, XLogP of 2.62, 2 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 5-chloro-2-nitro-4-pyrrol-1-ylaniline is sourced from PubChem (CID 18548859), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).