naphthalen-2-yl 2-nitroacetate

C12H9NO4 — CID 139660327

IUPACnaphthalen-2-yl 2-nitroacetate
SMILESO=C(C[N+](=O)[O-])Oc1ccc2ccccc2c1
InChIInChI=1S/C12H9NO4/c14-12(8-13(15)16)17-11-6-5-9-3-1-2-4-10(9)7-11/h1-7H,8H2
InChIKeyKBKALMZKOIGHHO-UHFFFAOYSA-N
MW231.21 g/mol
LogP2.02
Rot. Bonds3

About naphthalen-2-yl 2-nitroacetate

naphthalen-2-yl 2-nitroacetate (PubChem CID 139660327) has the molecular formula C12H9NO4 and a molecular weight of 231.21 g/mol. Its IUPAC name is naphthalen-2-yl 2-nitroacetate.

Molecular Properties

Compound Namenaphthalen-2-yl 2-nitroacetate
PubChem CID139660327
Molecular FormulaC12H9NO4
Molecular Weight231.21 g/mol
Exact Mass231.05
IUPAC Namenaphthalen-2-yl 2-nitroacetate
SMILESO=C(C[N+](=O)[O-])Oc1ccc2ccccc2c1
InChIInChI=1S/C12H9NO4/c14-12(8-13(15)16)17-11-6-5-9-3-1-2-4-10(9)7-11/h1-7H,8H2
InChIKeyKBKALMZKOIGHHO-UHFFFAOYSA-N
XLogP2.02
TPSA69.44 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500231.21
LogP ≤ 52.02
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}, {'alert_name': 'phenol_ester', 'substructure': 'N/A'}

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Related Compounds

naphthalen-2-yl 3-aminopropanoate
CID 82113672
naphthalen-2-yl 3-sulfanylpropanoate
CID 169079274
naphthalen-2-yl nitrate
CID 13161391
naphthalen-2-yl 4-bromobutanoate
CID 532375
2-naphthalen-2-yloxy-2-oxoethanesulfonic acid
CID 121308554
naphthalen-2-yl 4-chlorobutanoate
CID 532367
dinaphthalen-2-yl (2S)-2-hydroxybutanedioate
CID 101049041
8-naphthalen-2-yloxy-8-oxooctanoic acid
CID 70617046
naphthalen-2-yl 3-nitrobenzoate
CID 591453
naphthalen-2-yl 2-(4-ethoxyphenoxy)acetate
CID 19177831
naphthalen-2-yl cyclopropanecarboxylate
CID 532295
dinaphthalen-2-yl (2R,3R)-2,3-dihydroxybutanedioate
CID 139091149

Frequently Asked Questions

What is the IUPAC name of naphthalen-2-yl 2-nitroacetate?
The IUPAC name of naphthalen-2-yl 2-nitroacetate (CID 139660327) is naphthalen-2-yl 2-nitroacetate.
What is the SMILES notation for naphthalen-2-yl 2-nitroacetate?
The canonical SMILES for naphthalen-2-yl 2-nitroacetate is O=C(C[N+](=O)[O-])Oc1ccc2ccccc2c1.
What is the InChIKey of naphthalen-2-yl 2-nitroacetate?
The InChIKey is KBKALMZKOIGHHO-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H9NO4/c14-12(8-13(15)16)17-11-6-5-9-3-1-2-4-10(9)7-11/h1-7H,8H2.
What are the key properties of naphthalen-2-yl 2-nitroacetate?
naphthalen-2-yl 2-nitroacetate has a molecular weight of 231.21 g/mol, XLogP of 2.02, 3 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for naphthalen-2-yl 2-nitroacetate is sourced from PubChem (CID 139660327), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).