3-nitro-4-(1H-pyrrol-3-ylmethylamino)phenol

C11H11N3O3 — CID 66410058

IUPAC3-nitro-4-(1H-pyrrol-3-ylmethylamino)phenol
SMILESO=[N+]([O-])c1cc(O)ccc1NCc1cc[nH]c1
InChIInChI=1S/C11H11N3O3/c15-9-1-2-10(11(5-9)14(16)17)13-7-8-3-4-12-6-8/h1-6,12-13,15H,7H2
InChIKeyAUUZUVCAPBNDBE-UHFFFAOYSA-N
MW233.23 g/mol
LogP2.24
Rot. Bonds4

About 3-nitro-4-(1H-pyrrol-3-ylmethylamino)phenol

3-nitro-4-(1H-pyrrol-3-ylmethylamino)phenol (PubChem CID 66410058) has the molecular formula C11H11N3O3 and a molecular weight of 233.23 g/mol. Its IUPAC name is 3-nitro-4-(1H-pyrrol-3-ylmethylamino)phenol.

Molecular Properties

Compound Name3-nitro-4-(1H-pyrrol-3-ylmethylamino)phenol
PubChem CID66410058
Molecular FormulaC11H11N3O3
Molecular Weight233.23 g/mol
Exact Mass233.08
IUPAC Name3-nitro-4-(1H-pyrrol-3-ylmethylamino)phenol
SMILESO=[N+]([O-])c1cc(O)ccc1NCc1cc[nH]c1
InChIInChI=1S/C11H11N3O3/c15-9-1-2-10(11(5-9)14(16)17)13-7-8-3-4-12-6-8/h1-6,12-13,15H,7H2
InChIKeyAUUZUVCAPBNDBE-UHFFFAOYSA-N
XLogP2.24
TPSA91.19 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500233.23
LogP ≤ 52.24
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'hydroquinone', '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

4-bromo-2-nitro-N-(1H-pyrrol-3-ylmethyl)aniline
CID 66408311
4-[(4-fluorophenyl)methylamino]-3-nitrophenol
CID 43750808
4-ethoxy-2-nitro-N-(1H-pyrrol-3-ylmethyl)aniline
CID 66410055
4-[(2,4-dinitroanilino)methyl]phenol
CID 46530969
2-fluoro-4-nitro-N-(1H-pyrrol-3-ylmethyl)aniline
CID 66410071
4-[(4,5-dibromothiophen-2-yl)methylamino]-3-nitrophenol
CID 102834080
4-[(2-nitroanilino)methyl]phenol
CID 43425831
4-fluoro-3-nitro-N-(1H-pyrrol-3-ylmethyl)aniline
CID 66408947
4-[(5-chloro-2-fluorophenyl)methylamino]-3-nitrophenol
CID 114842015
4-[(5-ethylfuran-2-yl)methylamino]-3-nitrophenol
CID 62345637
4-[(5-methyl-1H-imidazol-4-yl)methylamino]-3-nitrophenol
CID 62741557
4-[(3-hydroxy-2,2-dimethylpropyl)amino]-3-nitrophenol
CID 81411844

Frequently Asked Questions

What is the IUPAC name of 3-nitro-4-(1H-pyrrol-3-ylmethylamino)phenol?
The IUPAC name of 3-nitro-4-(1H-pyrrol-3-ylmethylamino)phenol (CID 66410058) is 3-nitro-4-(1H-pyrrol-3-ylmethylamino)phenol.
What is the SMILES notation for 3-nitro-4-(1H-pyrrol-3-ylmethylamino)phenol?
The canonical SMILES for 3-nitro-4-(1H-pyrrol-3-ylmethylamino)phenol is O=[N+]([O-])c1cc(O)ccc1NCc1cc[nH]c1.
What is the InChIKey of 3-nitro-4-(1H-pyrrol-3-ylmethylamino)phenol?
The InChIKey is AUUZUVCAPBNDBE-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H11N3O3/c15-9-1-2-10(11(5-9)14(16)17)13-7-8-3-4-12-6-8/h1-6,12-13,15H,7H2.
What are the key properties of 3-nitro-4-(1H-pyrrol-3-ylmethylamino)phenol?
3-nitro-4-(1H-pyrrol-3-ylmethylamino)phenol has a molecular weight of 233.23 g/mol, XLogP of 2.24, 4 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-nitro-4-(1H-pyrrol-3-ylmethylamino)phenol is sourced from PubChem (CID 66410058), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).