1-(2,6-diamino-3-nitrophenyl)ethanone

C8H9N3O3 — CID 163623643

IUPAC1-(2,6-diamino-3-nitrophenyl)ethanone
SMILESCC(=O)c1c(N)ccc([N+](=O)[O-])c1N
InChIInChI=1S/C8H9N3O3/c1-4(12)7-5(9)2-3-6(8(7)10)11(13)14/h2-3H,9-10H2,1H3
InChIKeyHQGGMVOPVCONKN-UHFFFAOYSA-N
MW195.18 g/mol
LogP0.96
Rot. Bonds2

About 1-(2,6-diamino-3-nitrophenyl)ethanone

1-(2,6-diamino-3-nitrophenyl)ethanone (PubChem CID 163623643) has the molecular formula C8H9N3O3 and a molecular weight of 195.18 g/mol. Its IUPAC name is 1-(2,6-diamino-3-nitrophenyl)ethanone.

Molecular Properties

Compound Name1-(2,6-diamino-3-nitrophenyl)ethanone
PubChem CID163623643
Molecular FormulaC8H9N3O3
Molecular Weight195.18 g/mol
Exact Mass195.06
IUPAC Name1-(2,6-diamino-3-nitrophenyl)ethanone
SMILESCC(=O)c1c(N)ccc([N+](=O)[O-])c1N
InChIInChI=1S/C8H9N3O3/c1-4(12)7-5(9)2-3-6(8(7)10)11(13)14/h2-3H,9-10H2,1H3
InChIKeyHQGGMVOPVCONKN-UHFFFAOYSA-N
XLogP0.96
TPSA112.25 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds2
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500195.18
LogP ≤ 50.96
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'aniline', '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-iodo-4-nitrophenyl)ethanone
CID 171027277
1-[2-amino-3-(difluoromethyl)-6-nitrophenyl]ethanone
CID 170996761
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
3-methyl-6-nitrobenzene-1,2-diamine
CID 54544550
1-(3-amino-6-methylsulfanyl-2-nitrophenyl)ethanone
CID 133063236
2-amino-6-fluoro-N-[2-(methylamino)-2-oxoethyl]-3-nitrobenzamide
CID 107122948
1-(4-amino-2-chloro-6-nitrophenyl)ethanone
CID 131333468
1-(6-bromo-2-chloro-3-nitrophenyl)ethanone
CID 131490838
1-(6-chloro-2-fluoro-3-nitrophenyl)ethanone
CID 171008037
propan-2-yl 2-amino-3-nitro-6-propan-2-yloxybenzoate
CID 57221778

Frequently Asked Questions

What is the IUPAC name of 1-(2,6-diamino-3-nitrophenyl)ethanone?
The IUPAC name of 1-(2,6-diamino-3-nitrophenyl)ethanone (CID 163623643) is 1-(2,6-diamino-3-nitrophenyl)ethanone.
What is the SMILES notation for 1-(2,6-diamino-3-nitrophenyl)ethanone?
The canonical SMILES for 1-(2,6-diamino-3-nitrophenyl)ethanone is CC(=O)c1c(N)ccc([N+](=O)[O-])c1N.
What is the InChIKey of 1-(2,6-diamino-3-nitrophenyl)ethanone?
The InChIKey is HQGGMVOPVCONKN-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H9N3O3/c1-4(12)7-5(9)2-3-6(8(7)10)11(13)14/h2-3H,9-10H2,1H3.
What are the key properties of 1-(2,6-diamino-3-nitrophenyl)ethanone?
1-(2,6-diamino-3-nitrophenyl)ethanone has a molecular weight of 195.18 g/mol, XLogP of 0.96, 2 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(2,6-diamino-3-nitrophenyl)ethanone is sourced from PubChem (CID 163623643), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).