acetic acid;1-nitronaphthalen-2-amine

C12H12N2O4 — CID 22097140

IUPACacetic acid;1-nitronaphthalen-2-amine
SMILESCC(=O)O.Nc1ccc2ccccc2c1[N+](=O)[O-]
InChIInChI=1S/C10H8N2O2.C2H4O2/c11-9-6-5-7-3-1-2-4-8(7)10(9)12(13)14;1-2(3)4/h1-6H,11H2;1H3,(H,3,4)
InChIKeyLWIXPKNCIOZIPI-UHFFFAOYSA-N
MW248.24 g/mol
LogP2.42
Rot. Bonds1

About acetic acid;1-nitronaphthalen-2-amine

acetic acid;1-nitronaphthalen-2-amine (PubChem CID 22097140) has the molecular formula C12H12N2O4 and a molecular weight of 248.24 g/mol. Its IUPAC name is acetic acid;1-nitronaphthalen-2-amine.

Molecular Properties

Compound Nameacetic acid;1-nitronaphthalen-2-amine
PubChem CID22097140
Molecular FormulaC12H12N2O4
Molecular Weight248.24 g/mol
Exact Mass248.08
IUPAC Nameacetic acid;1-nitronaphthalen-2-amine
SMILESCC(=O)O.Nc1ccc2ccccc2c1[N+](=O)[O-]
InChIInChI=1S/C10H8N2O2.C2H4O2/c11-9-6-5-7-3-1-2-4-8(7)10(9)12(13)14;1-2(3)4/h1-6H,11H2;1H3,(H,3,4)
InChIKeyLWIXPKNCIOZIPI-UHFFFAOYSA-N
XLogP2.42
TPSA106.46 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds1
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500248.24
LogP ≤ 52.42
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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-(1-nitronaphthalen-2-yl)ethanone
CID 167328369
acetic acid;chrysene
CID 175201446
N,N-dimethyl-1-nitronaphthalen-2-amine
CID 154584370
2-methylsulfanyl-1-nitronaphthalene
CID 13221798
1-(2-amino-3-nitroquinolin-4-yl)ethanone
CID 19034766
2-(1-nitronaphthalen-2-yl)sulfonylacetic acid
CID 13221796
acetic acid;benzene;nitrobenzene;propane
CID 91358448
2-(1-nitronaphthalen-2-yl)ethanol
CID 121008268
1-nitro-2-propylnaphthalene
CID 19077753
2-methyl-3-(2-nitronaphthalen-1-yl)prop-2-enoic acid
CID 70217012
4-N-(1-nitronaphthalen-2-yl)benzene-1,4-diamine
CID 122483582
1-(4-amino-2-hydroxy-3-nitrophenyl)ethanone
CID 171023178

Frequently Asked Questions

What is the IUPAC name of acetic acid;1-nitronaphthalen-2-amine?
The IUPAC name of acetic acid;1-nitronaphthalen-2-amine (CID 22097140) is acetic acid;1-nitronaphthalen-2-amine.
What is the SMILES notation for acetic acid;1-nitronaphthalen-2-amine?
The canonical SMILES for acetic acid;1-nitronaphthalen-2-amine is CC(=O)O.Nc1ccc2ccccc2c1[N+](=O)[O-].
What is the InChIKey of acetic acid;1-nitronaphthalen-2-amine?
The InChIKey is LWIXPKNCIOZIPI-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H8N2O2.C2H4O2/c11-9-6-5-7-3-1-2-4-8(7)10(9)12(13)14;1-2(3)4/h1-6H,11H2;1H3,(H,3,4).
What are the key properties of acetic acid;1-nitronaphthalen-2-amine?
acetic acid;1-nitronaphthalen-2-amine has a molecular weight of 248.24 g/mol, XLogP of 2.42, 1 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for acetic acid;1-nitronaphthalen-2-amine is sourced from PubChem (CID 22097140), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).