1-[(2-chloro-4-nitrophenyl)methyl]pyrrole

C11H9ClN2O2 — CID 63811596

IUPAC1-[(2-chloro-4-nitrophenyl)methyl]pyrrole
SMILESO=[N+]([O-])c1ccc(Cn2cccc2)c(Cl)c1
InChIInChI=1S/C11H9ClN2O2/c12-11-7-10(14(15)16)4-3-9(11)8-13-5-1-2-6-13/h1-7H,8H2
InChIKeySBEHAAZWHRIYQF-UHFFFAOYSA-N
MW236.66 g/mol
LogP3.10
Rot. Bonds3

About 1-[(2-chloro-4-nitrophenyl)methyl]pyrrole

1-[(2-chloro-4-nitrophenyl)methyl]pyrrole (PubChem CID 63811596) has the molecular formula C11H9ClN2O2 and a molecular weight of 236.66 g/mol. Its IUPAC name is 1-[(2-chloro-4-nitrophenyl)methyl]pyrrole.

Molecular Properties

Compound Name1-[(2-chloro-4-nitrophenyl)methyl]pyrrole
PubChem CID63811596
Molecular FormulaC11H9ClN2O2
Molecular Weight236.66 g/mol
Exact Mass236.04
IUPAC Name1-[(2-chloro-4-nitrophenyl)methyl]pyrrole
SMILESO=[N+]([O-])c1ccc(Cn2cccc2)c(Cl)c1
InChIInChI=1S/C11H9ClN2O2/c12-11-7-10(14(15)16)4-3-9(11)8-13-5-1-2-6-13/h1-7H,8H2
InChIKeySBEHAAZWHRIYQF-UHFFFAOYSA-N
XLogP3.10
TPSA48.07 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500236.66
LogP ≤ 53.10
H-Bond Donors ≤ 50
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-[1-[(2-chloro-4-nitrophenyl)methyl]pyrrol-3-yl]propan-2-amine
CID 66399070
[1-[(2-chloro-4-nitrophenyl)methyl]pyrrol-3-yl]-cyclopropylmethanone
CID 79108636
1-(2-chloro-4-nitrophenyl)-N-methoxymethanamine
CID 64973951
2-[4-[(2-chloro-4-nitrophenyl)methyl]piperazin-1-yl]acetonitrile
CID 63336937
2-(2-chloro-4-nitrophenyl)ethanethioic S-acid
CID 91621429
N-[(2-chloro-4-nitrophenyl)methyl]-2,6-dimethylaniline
CID 62332093
N-[[1-[(2-chloro-4-nitrophenyl)methyl]imidazol-4-yl]methyl]propan-2-amine
CID 106719409
[1-[(2-chloro-4-nitrophenyl)methyl]piperidin-3-yl]methanol
CID 62022542
1-[(2-chloro-4-nitrophenyl)methyl]-2-methylpiperidine-2-carboxylic acid
CID 104598848
(3R)-1-[(2-chloro-4-nitrophenyl)methyl]piperidin-3-amine
CID 102977721
2-[(2-chloro-4-nitrophenyl)methyl]-1,2,4-triazine-3,5-dione
CID 134125289
1-(2-chloro-4-nitrophenyl)-3-methylbutan-2-one
CID 63199228

Frequently Asked Questions

What is the IUPAC name of 1-[(2-chloro-4-nitrophenyl)methyl]pyrrole?
The IUPAC name of 1-[(2-chloro-4-nitrophenyl)methyl]pyrrole (CID 63811596) is 1-[(2-chloro-4-nitrophenyl)methyl]pyrrole.
What is the SMILES notation for 1-[(2-chloro-4-nitrophenyl)methyl]pyrrole?
The canonical SMILES for 1-[(2-chloro-4-nitrophenyl)methyl]pyrrole is O=[N+]([O-])c1ccc(Cn2cccc2)c(Cl)c1.
What is the InChIKey of 1-[(2-chloro-4-nitrophenyl)methyl]pyrrole?
The InChIKey is SBEHAAZWHRIYQF-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H9ClN2O2/c12-11-7-10(14(15)16)4-3-9(11)8-13-5-1-2-6-13/h1-7H,8H2.
What are the key properties of 1-[(2-chloro-4-nitrophenyl)methyl]pyrrole?
1-[(2-chloro-4-nitrophenyl)methyl]pyrrole has a molecular weight of 236.66 g/mol, XLogP of 3.10, 3 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(2-chloro-4-nitrophenyl)methyl]pyrrole is sourced from PubChem (CID 63811596), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).