1-(3-amino-2-iodo-4-nitrophenyl)ethanone

C8H7IN2O3 — CID 171027277

IUPAC1-(3-amino-2-iodo-4-nitrophenyl)ethanone
SMILESCC(=O)c1ccc([N+](=O)[O-])c(N)c1I
InChIInChI=1S/C8H7IN2O3/c1-4(12)5-2-3-6(11(13)14)8(10)7(5)9/h2-3H,10H2,1H3
InChIKeyGFRURUXNYCBLKR-UHFFFAOYSA-N
MW306.06 g/mol
LogP1.98
Rot. Bonds2

About 1-(3-amino-2-iodo-4-nitrophenyl)ethanone

1-(3-amino-2-iodo-4-nitrophenyl)ethanone (PubChem CID 171027277) has the molecular formula C8H7IN2O3 and a molecular weight of 306.06 g/mol. Its IUPAC name is 1-(3-amino-2-iodo-4-nitrophenyl)ethanone.

Molecular Properties

Compound Name1-(3-amino-2-iodo-4-nitrophenyl)ethanone
PubChem CID171027277
Molecular FormulaC8H7IN2O3
Molecular Weight306.06 g/mol
Exact Mass305.95
IUPAC Name1-(3-amino-2-iodo-4-nitrophenyl)ethanone
SMILESCC(=O)c1ccc([N+](=O)[O-])c(N)c1I
InChIInChI=1S/C8H7IN2O3/c1-4(12)5-2-3-6(11(13)14)8(10)7(5)9/h2-3H,10H2,1H3
InChIKeyGFRURUXNYCBLKR-UHFFFAOYSA-N
XLogP1.98
TPSA86.23 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500306.06
LogP ≤ 51.98
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'aniline', 'substructure': 'N/A'}, {'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

1-(3-amino-2-methoxy-4-nitrophenyl)ethanone
CID 171023183
1-[3-amino-2-(difluoromethyl)-4-nitrophenyl]ethanone
CID 170996813
6-acetyl-2-amino-3-nitrobenzonitrile
CID 171014059
6-acetyl-2-iodo-3-nitrobenzaldehyde
CID 171017070
1-(3-ethoxy-2-iodo-4-nitrophenyl)ethanone
CID 171016537
1-(2,6-diamino-3-nitrophenyl)ethanone
CID 163623643
1-(2-amino-3-ethoxy-4-nitrophenyl)ethanone
CID 171026431
1-(2,3-dimethoxy-4-nitrophenyl)ethanone
CID 142498394
1-(3-fluoro-2-hydroxy-4-nitrophenyl)ethanone
CID 171021470
3-amino-2-chloro-4-nitrobenzoic acid
CID 10488942
1-(3-amino-4-chloro-2-nitrophenyl)ethanone
CID 13355782
3-methyl-6-nitrobenzene-1,2-diamine
CID 54544550

Frequently Asked Questions

What is the IUPAC name of 1-(3-amino-2-iodo-4-nitrophenyl)ethanone?
The IUPAC name of 1-(3-amino-2-iodo-4-nitrophenyl)ethanone (CID 171027277) is 1-(3-amino-2-iodo-4-nitrophenyl)ethanone.
What is the SMILES notation for 1-(3-amino-2-iodo-4-nitrophenyl)ethanone?
The canonical SMILES for 1-(3-amino-2-iodo-4-nitrophenyl)ethanone is CC(=O)c1ccc([N+](=O)[O-])c(N)c1I.
What is the InChIKey of 1-(3-amino-2-iodo-4-nitrophenyl)ethanone?
The InChIKey is GFRURUXNYCBLKR-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H7IN2O3/c1-4(12)5-2-3-6(11(13)14)8(10)7(5)9/h2-3H,10H2,1H3.
What are the key properties of 1-(3-amino-2-iodo-4-nitrophenyl)ethanone?
1-(3-amino-2-iodo-4-nitrophenyl)ethanone has a molecular weight of 306.06 g/mol, XLogP of 1.98, 2 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(3-amino-2-iodo-4-nitrophenyl)ethanone is sourced from PubChem (CID 171027277), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).