4-bromo-2-nitro-N-(1H-pyrrol-3-ylmethyl)aniline

C11H10BrN3O2 — CID 66408311

IUPAC4-bromo-2-nitro-N-(1H-pyrrol-3-ylmethyl)aniline
SMILESO=[N+]([O-])c1cc(Br)ccc1NCc1cc[nH]c1
InChIInChI=1S/C11H10BrN3O2/c12-9-1-2-10(11(5-9)15(16)17)14-7-8-3-4-13-6-8/h1-6,13-14H,7H2
InChIKeyWFAKSWILXBJLPW-UHFFFAOYSA-N
MW296.12 g/mol
LogP3.30
Rot. Bonds4

About 4-bromo-2-nitro-N-(1H-pyrrol-3-ylmethyl)aniline

4-bromo-2-nitro-N-(1H-pyrrol-3-ylmethyl)aniline (PubChem CID 66408311) has the molecular formula C11H10BrN3O2 and a molecular weight of 296.12 g/mol. Its IUPAC name is 4-bromo-2-nitro-N-(1H-pyrrol-3-ylmethyl)aniline.

Molecular Properties

Compound Name4-bromo-2-nitro-N-(1H-pyrrol-3-ylmethyl)aniline
PubChem CID66408311
Molecular FormulaC11H10BrN3O2
Molecular Weight296.12 g/mol
Exact Mass295.00
IUPAC Name4-bromo-2-nitro-N-(1H-pyrrol-3-ylmethyl)aniline
SMILESO=[N+]([O-])c1cc(Br)ccc1NCc1cc[nH]c1
InChIInChI=1S/C11H10BrN3O2/c12-9-1-2-10(11(5-9)15(16)17)14-7-8-3-4-13-6-8/h1-6,13-14H,7H2
InChIKeyWFAKSWILXBJLPW-UHFFFAOYSA-N
XLogP3.30
TPSA70.96 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500296.12
LogP ≤ 53.30
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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

3-nitro-4-(1H-pyrrol-3-ylmethylamino)phenol
CID 66410058
4-ethoxy-2-nitro-N-(1H-pyrrol-3-ylmethyl)aniline
CID 66410055
N-[(4-aminophenyl)methyl]-4-bromo-2-nitroaniline
CID 116650434
4-bromo-N-[(4-chlorophenyl)methyl]-2-nitroaniline
CID 14952985
4-bromo-N-[(3-chlorophenyl)methyl]-2-nitroaniline
CID 24902959
4-bromo-N-[(3-fluorophenyl)methyl]-2-nitroaniline
CID 24902961
4-bromo-N-[(3-methylphenyl)methyl]-2-nitroaniline
CID 24902963
2-fluoro-4-nitro-N-(1H-pyrrol-3-ylmethyl)aniline
CID 66410071
4-bromo-N-[(5-bromofuran-2-yl)methyl]-2-nitroaniline
CID 43746586
4-bromo-N-[(5-bromothiophen-2-yl)methyl]-2-nitroaniline
CID 43426520
5-bromo-N-[(4-bromophenyl)methyl]-2-nitroaniline
CID 24902998
4-fluoro-3-nitro-N-(1H-pyrrol-3-ylmethyl)aniline
CID 66408947

Frequently Asked Questions

What is the IUPAC name of 4-bromo-2-nitro-N-(1H-pyrrol-3-ylmethyl)aniline?
The IUPAC name of 4-bromo-2-nitro-N-(1H-pyrrol-3-ylmethyl)aniline (CID 66408311) is 4-bromo-2-nitro-N-(1H-pyrrol-3-ylmethyl)aniline.
What is the SMILES notation for 4-bromo-2-nitro-N-(1H-pyrrol-3-ylmethyl)aniline?
The canonical SMILES for 4-bromo-2-nitro-N-(1H-pyrrol-3-ylmethyl)aniline is O=[N+]([O-])c1cc(Br)ccc1NCc1cc[nH]c1.
What is the InChIKey of 4-bromo-2-nitro-N-(1H-pyrrol-3-ylmethyl)aniline?
The InChIKey is WFAKSWILXBJLPW-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H10BrN3O2/c12-9-1-2-10(11(5-9)15(16)17)14-7-8-3-4-13-6-8/h1-6,13-14H,7H2.
What are the key properties of 4-bromo-2-nitro-N-(1H-pyrrol-3-ylmethyl)aniline?
4-bromo-2-nitro-N-(1H-pyrrol-3-ylmethyl)aniline has a molecular weight of 296.12 g/mol, XLogP of 3.30, 4 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-bromo-2-nitro-N-(1H-pyrrol-3-ylmethyl)aniline is sourced from PubChem (CID 66408311), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).