2-(3-nitrophenoxy)-1-(1H-pyrrol-2-yl)ethanone

C12H10N2O4 — CID 27015921

IUPAC2-(3-nitrophenoxy)-1-(1H-pyrrol-2-yl)ethanone
SMILESO=C(COc1cccc([N+](=O)[O-])c1)c1ccc[nH]1
InChIInChI=1S/C12H10N2O4/c15-12(11-5-2-6-13-11)8-18-10-4-1-3-9(7-10)14(16)17/h1-7,13H,8H2
InChIKeyRTTDSGKVWZXYRB-UHFFFAOYSA-N
MW246.22 g/mol
LogP2.18
Rot. Bonds5

About 2-(3-nitrophenoxy)-1-(1H-pyrrol-2-yl)ethanone

2-(3-nitrophenoxy)-1-(1H-pyrrol-2-yl)ethanone (PubChem CID 27015921) has the molecular formula C12H10N2O4 and a molecular weight of 246.22 g/mol. Its IUPAC name is 2-(3-nitrophenoxy)-1-(1H-pyrrol-2-yl)ethanone.

Molecular Properties

Compound Name2-(3-nitrophenoxy)-1-(1H-pyrrol-2-yl)ethanone
PubChem CID27015921
Molecular FormulaC12H10N2O4
Molecular Weight246.22 g/mol
Exact Mass246.06
IUPAC Name2-(3-nitrophenoxy)-1-(1H-pyrrol-2-yl)ethanone
SMILESO=C(COc1cccc([N+](=O)[O-])c1)c1ccc[nH]1
InChIInChI=1S/C12H10N2O4/c15-12(11-5-2-6-13-11)8-18-10-4-1-3-9(7-10)14(16)17/h1-7,13H,8H2
InChIKeyRTTDSGKVWZXYRB-UHFFFAOYSA-N
XLogP2.18
TPSA85.23 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500246.22
LogP ≤ 52.18
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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-(2,6-difluorophenyl)-2-(3-nitrophenoxy)ethanone
CID 60662380
1-methoxy-3-(3-nitrophenoxy)propan-2-one
CID 107508001
N-methoxy-N-methyl-2-(3-nitrophenoxy)acetamide
CID 55027939
4-[2-(3-nitrophenoxy)acetyl]benzonitrile
CID 60693124
1-(7-ethyl-1H-indol-3-yl)-2-(3-nitrophenoxy)ethanone
CID 7865159
ethyl 2,5-dimethyl-4-[2-(3-nitrophenoxy)acetyl]-1H-pyrrole-3-carboxylate
CID 7864989
2-(3,4-dichlorophenoxy)-1-(3-nitrophenyl)ethanone
CID 18184732
1-nitro-3-[4-(3-nitrophenoxy)butoxy]benzene
CID 606509
bis(1-nitro-3-[(3-nitrophenoxy)methoxy]benzene);dihydrochloride
CID 173396711
N-(1H-imidazol-2-ylmethyl)-N-methyl-2-(3-nitrophenoxy)acetamide
CID 63929130
N-cyclopropyl-2-(3-nitrophenoxy)acetamide
CID 7865440
1-(1-ethyl-2,5-dimethylpyrrol-3-yl)-2-(3-nitrophenoxy)ethanone
CID 7864937

Frequently Asked Questions

What is the IUPAC name of 2-(3-nitrophenoxy)-1-(1H-pyrrol-2-yl)ethanone?
The IUPAC name of 2-(3-nitrophenoxy)-1-(1H-pyrrol-2-yl)ethanone (CID 27015921) is 2-(3-nitrophenoxy)-1-(1H-pyrrol-2-yl)ethanone.
What is the SMILES notation for 2-(3-nitrophenoxy)-1-(1H-pyrrol-2-yl)ethanone?
The canonical SMILES for 2-(3-nitrophenoxy)-1-(1H-pyrrol-2-yl)ethanone is O=C(COc1cccc([N+](=O)[O-])c1)c1ccc[nH]1.
What is the InChIKey of 2-(3-nitrophenoxy)-1-(1H-pyrrol-2-yl)ethanone?
The InChIKey is RTTDSGKVWZXYRB-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H10N2O4/c15-12(11-5-2-6-13-11)8-18-10-4-1-3-9(7-10)14(16)17/h1-7,13H,8H2.
What are the key properties of 2-(3-nitrophenoxy)-1-(1H-pyrrol-2-yl)ethanone?
2-(3-nitrophenoxy)-1-(1H-pyrrol-2-yl)ethanone has a molecular weight of 246.22 g/mol, XLogP of 2.18, 5 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(3-nitrophenoxy)-1-(1H-pyrrol-2-yl)ethanone is sourced from PubChem (CID 27015921), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).