(2-iodo-6-nitrophenyl)-pyridin-4-ylmethanone

C12H7IN2O3 — CID 134638323

IUPAC(2-iodo-6-nitrophenyl)-pyridin-4-ylmethanone
SMILESO=C(c1ccncc1)c1c(I)cccc1[N+](=O)[O-]
InChIInChI=1S/C12H7IN2O3/c13-9-2-1-3-10(15(17)18)11(9)12(16)8-4-6-14-7-5-8/h1-7H
InChIKeyXHUWSVXTVRGSCM-UHFFFAOYSA-N
MW354.10 g/mol
LogP2.83
Rot. Bonds3

About (2-iodo-6-nitrophenyl)-pyridin-4-ylmethanone

(2-iodo-6-nitrophenyl)-pyridin-4-ylmethanone (PubChem CID 134638323) has the molecular formula C12H7IN2O3 and a molecular weight of 354.10 g/mol. Its IUPAC name is (2-iodo-6-nitrophenyl)-pyridin-4-ylmethanone.

Molecular Properties

Compound Name(2-iodo-6-nitrophenyl)-pyridin-4-ylmethanone
PubChem CID134638323
Molecular FormulaC12H7IN2O3
Molecular Weight354.10 g/mol
Exact Mass353.95
IUPAC Name(2-iodo-6-nitrophenyl)-pyridin-4-ylmethanone
SMILESO=C(c1ccncc1)c1c(I)cccc1[N+](=O)[O-]
InChIInChI=1S/C12H7IN2O3/c13-9-2-1-3-10(15(17)18)11(9)12(16)8-4-6-14-7-5-8/h1-7H
InChIKeyXHUWSVXTVRGSCM-UHFFFAOYSA-N
XLogP2.83
TPSA73.10 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500354.10
LogP ≤ 52.83
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'iodine', '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-iodo-3-nitrophenyl)-pyridin-4-ylmethanone
CID 134638324
2-nitro-6-[(pyridine-4-carbonylamino)carbamoyl]benzoic acid
CID 155548673
2-nitro-6-(pyridin-4-ylmethoxy)benzoic acid
CID 107341336
sodium;2,6-dinitrobenzoic acid;sulfanide
CID 174749266
2-[(2-iodophenyl)carbamoyl]-6-nitrobenzoic acid
CID 3091451
methyl 2-benzoyl-3-nitrobenzoate
CID 13401215
[2-(difluoromethoxy)-6-nitrophenyl]-pyridin-3-ylmethanone
CID 134621166
[3-(difluoromethoxy)-4-nitrophenyl]-pyridin-4-ylmethanone
CID 134627459
1-(2-chloro-6-nitrophenyl)-2-(3-chloro-4-pyridinyl)ethanone
CID 115984800
[5-(difluoromethoxy)-2-nitrophenyl]-pyridin-4-ylmethanone
CID 134627642
2-nitro-N-pyridin-4-ylbenzamide
CID 766646
[2-(3-nitroanilino)-3-pyridinyl]-pyridin-4-ylmethanone
CID 142601709

Frequently Asked Questions

What is the IUPAC name of (2-iodo-6-nitrophenyl)-pyridin-4-ylmethanone?
The IUPAC name of (2-iodo-6-nitrophenyl)-pyridin-4-ylmethanone (CID 134638323) is (2-iodo-6-nitrophenyl)-pyridin-4-ylmethanone.
What is the SMILES notation for (2-iodo-6-nitrophenyl)-pyridin-4-ylmethanone?
The canonical SMILES for (2-iodo-6-nitrophenyl)-pyridin-4-ylmethanone is O=C(c1ccncc1)c1c(I)cccc1[N+](=O)[O-].
What is the InChIKey of (2-iodo-6-nitrophenyl)-pyridin-4-ylmethanone?
The InChIKey is XHUWSVXTVRGSCM-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H7IN2O3/c13-9-2-1-3-10(15(17)18)11(9)12(16)8-4-6-14-7-5-8/h1-7H.
What are the key properties of (2-iodo-6-nitrophenyl)-pyridin-4-ylmethanone?
(2-iodo-6-nitrophenyl)-pyridin-4-ylmethanone has a molecular weight of 354.10 g/mol, XLogP of 2.83, 3 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (2-iodo-6-nitrophenyl)-pyridin-4-ylmethanone is sourced from PubChem (CID 134638323), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).