1-(1-amino-4-methoxy-5-nitrocyclohexa-2,4-dien-1-yl)ethanone;iron

C9H12FeN2O4 — CID 174898007

IUPAC1-(1-amino-4-methoxy-5-nitrocyclohexa-2,4-dien-1-yl)ethanone;iron
SMILESCOC1=C([N+](=O)[O-])CC(N)(C(C)=O)C=C1.[Fe]
InChIInChI=1S/C9H12N2O4.Fe/c1-6(12)9(10)4-3-8(15-2)7(5-9)11(13)14;/h3-4H,5,10H2,1-2H3;
InChIKeyOWGYKRHGHTUMOX-UHFFFAOYSA-N
MW268.05 g/mol
LogP0.37
Rot. Bonds3

About 1-(1-amino-4-methoxy-5-nitrocyclohexa-2,4-dien-1-yl)ethanone;iron

1-(1-amino-4-methoxy-5-nitrocyclohexa-2,4-dien-1-yl)ethanone;iron (PubChem CID 174898007) has the molecular formula C9H12FeN2O4 and a molecular weight of 268.05 g/mol. Its IUPAC name is 1-(1-amino-4-methoxy-5-nitrocyclohexa-2,4-dien-1-yl)ethanone;iron.

Molecular Properties

Compound Name1-(1-amino-4-methoxy-5-nitrocyclohexa-2,4-dien-1-yl)ethanone;iron
PubChem CID174898007
Molecular FormulaC9H12FeN2O4
Molecular Weight268.05 g/mol
Exact Mass268.01
IUPAC Name1-(1-amino-4-methoxy-5-nitrocyclohexa-2,4-dien-1-yl)ethanone;iron
SMILESCOC1=C([N+](=O)[O-])CC(N)(C(C)=O)C=C1.[Fe]
InChIInChI=1S/C9H12N2O4.Fe/c1-6(12)9(10)4-3-8(15-2)7(5-9)11(13)14;/h3-4H,5,10H2,1-2H3;
InChIKeyOWGYKRHGHTUMOX-UHFFFAOYSA-N
XLogP0.37
TPSA95.46 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500268.05
LogP ≤ 50.37
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'heavy_metal', '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

methyl 6-amino-3,3,5-trinitrocyclohexa-1,5-diene-1-carboxylate
CID 88745401
1-[1-[(3-methoxy-5-nitrophenyl)methyl]cyclopropyl]ethanone
CID 106796921
ethyl 3-(2-nitrocyclohexa-1,5-dien-1-yl)oxypropanoate
CID 173278544
1-(5-amino-2-methoxy-3-nitrophenyl)ethanone
CID 131574213
dimethyl 2-hydroxy-4-nitrocyclohexa-1,5-diene-1,4-dicarboxylate
CID 86595511
3-methoxy-2-nitrobicyclo[4.4.1]undeca-1(10),2,4,6,8-pentaene
CID 14316942
2-chloro-6-methoxy-3-nitro-1H-pyridin-2-amine
CID 155675919
4,5-dimethoxy-2,3-dinitrobenzoic acid
CID 131843904
3,5-dimethoxy-2-nitrobenzoic acid
CID 7472021
(5-methoxy-2-nitrophenyl)methyl acetate
CID 70659279
ethyl 2-(3-methoxy-5-nitrophenyl)acetate
CID 134640478
(1-amino-6-hydroxycyclohexa-2,4-dien-1-yl)-(3-methoxy-4-nitrophenyl)methanone
CID 67699800

Frequently Asked Questions

What is the IUPAC name of 1-(1-amino-4-methoxy-5-nitrocyclohexa-2,4-dien-1-yl)ethanone;iron?
The IUPAC name of 1-(1-amino-4-methoxy-5-nitrocyclohexa-2,4-dien-1-yl)ethanone;iron (CID 174898007) is 1-(1-amino-4-methoxy-5-nitrocyclohexa-2,4-dien-1-yl)ethanone;iron.
What is the SMILES notation for 1-(1-amino-4-methoxy-5-nitrocyclohexa-2,4-dien-1-yl)ethanone;iron?
The canonical SMILES for 1-(1-amino-4-methoxy-5-nitrocyclohexa-2,4-dien-1-yl)ethanone;iron is COC1=C([N+](=O)[O-])CC(N)(C(C)=O)C=C1.[Fe].
What is the InChIKey of 1-(1-amino-4-methoxy-5-nitrocyclohexa-2,4-dien-1-yl)ethanone;iron?
The InChIKey is OWGYKRHGHTUMOX-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H12N2O4.Fe/c1-6(12)9(10)4-3-8(15-2)7(5-9)11(13)14;/h3-4H,5,10H2,1-2H3;.
What are the key properties of 1-(1-amino-4-methoxy-5-nitrocyclohexa-2,4-dien-1-yl)ethanone;iron?
1-(1-amino-4-methoxy-5-nitrocyclohexa-2,4-dien-1-yl)ethanone;iron has a molecular weight of 268.05 g/mol, XLogP of 0.37, 3 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(1-amino-4-methoxy-5-nitrocyclohexa-2,4-dien-1-yl)ethanone;iron is sourced from PubChem (CID 174898007), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).