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

C11H11N3O2 — CID 66409169

IUPAC4-nitro-N-(1H-pyrrol-3-ylmethyl)aniline
SMILESO=[N+]([O-])c1ccc(NCc2cc[nH]c2)cc1
InChIInChI=1S/C11H11N3O2/c15-14(16)11-3-1-10(2-4-11)13-8-9-5-6-12-7-9/h1-7,12-13H,8H2
InChIKeyQJEUDWQATSZNIY-UHFFFAOYSA-N
MW217.23 g/mol
LogP2.54
Rot. Bonds4

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

4-nitro-N-(1H-pyrrol-3-ylmethyl)aniline (PubChem CID 66409169) has the molecular formula C11H11N3O2 and a molecular weight of 217.23 g/mol. Its IUPAC name is 4-nitro-N-(1H-pyrrol-3-ylmethyl)aniline.

Molecular Properties

Compound Name4-nitro-N-(1H-pyrrol-3-ylmethyl)aniline
PubChem CID66409169
Molecular FormulaC11H11N3O2
Molecular Weight217.23 g/mol
Exact Mass217.09
IUPAC Name4-nitro-N-(1H-pyrrol-3-ylmethyl)aniline
SMILESO=[N+]([O-])c1ccc(NCc2cc[nH]c2)cc1
InChIInChI=1S/C11H11N3O2/c15-14(16)11-3-1-10(2-4-11)13-8-9-5-6-12-7-9/h1-7,12-13H,8H2
InChIKeyQJEUDWQATSZNIY-UHFFFAOYSA-N
XLogP2.54
TPSA70.96 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500217.23
LogP ≤ 52.54
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

1-(4-nitrophenyl)-N-(1H-pyrrol-3-ylmethyl)methanamine
CID 66408092
2-fluoro-4-nitro-N-(1H-pyrrol-3-ylmethyl)aniline
CID 66410071
4-fluoro-3-nitro-N-(1H-pyrrol-3-ylmethyl)aniline
CID 66408947
4-(1H-pyrrol-3-ylmethylamino)benzonitrile
CID 66407609
4-methyl-N-[(4-nitrophenyl)methyl]aniline
CID 1132994
4-nitro-N-(pyridin-4-ylmethyl)aniline
CID 3927656
4-nitro-N-(pyrimidin-5-ylmethyl)aniline
CID 62758232
(E)-3-(4-nitrophenyl)-N-(1H-pyrrol-3-ylmethyl)prop-2-enamide
CID 106385535
2-fluoro-4-nitro-N-(1H-pyrrol-3-ylmethyl)benzenesulfonamide
CID 106386123
N-[(3,4-difluorophenyl)methyl]-4-nitroaniline
CID 43425353
N-[(4-nitrophenyl)methyl]-4-(trifluoromethyl)aniline
CID 22353776
2-[4-[(4-nitrophenyl)methylamino]phenyl]acetamide
CID 43724024

Frequently Asked Questions

What is the IUPAC name of 4-nitro-N-(1H-pyrrol-3-ylmethyl)aniline?
The IUPAC name of 4-nitro-N-(1H-pyrrol-3-ylmethyl)aniline (CID 66409169) is 4-nitro-N-(1H-pyrrol-3-ylmethyl)aniline.
What is the SMILES notation for 4-nitro-N-(1H-pyrrol-3-ylmethyl)aniline?
The canonical SMILES for 4-nitro-N-(1H-pyrrol-3-ylmethyl)aniline is O=[N+]([O-])c1ccc(NCc2cc[nH]c2)cc1.
What is the InChIKey of 4-nitro-N-(1H-pyrrol-3-ylmethyl)aniline?
The InChIKey is QJEUDWQATSZNIY-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H11N3O2/c15-14(16)11-3-1-10(2-4-11)13-8-9-5-6-12-7-9/h1-7,12-13H,8H2.
What are the key properties of 4-nitro-N-(1H-pyrrol-3-ylmethyl)aniline?
4-nitro-N-(1H-pyrrol-3-ylmethyl)aniline has a molecular weight of 217.23 g/mol, XLogP of 2.54, 4 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-nitro-N-(1H-pyrrol-3-ylmethyl)aniline is sourced from PubChem (CID 66409169), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).