1-(2-nitronaphthalen-1-yl)ethyl 2-methylpropanoate

C16H17NO4 — CID 58123079

IUPAC1-(2-nitronaphthalen-1-yl)ethyl 2-methylpropanoate
SMILESCC(C)C(=O)OC(C)c1c([N+](=O)[O-])ccc2ccccc12
InChIInChI=1S/C16H17NO4/c1-10(2)16(18)21-11(3)15-13-7-5-4-6-12(13)8-9-14(15)17(19)20/h4-11H,1-3H3
InChIKeyNQPMINMCBDIDPH-UHFFFAOYSA-N
MW287.32 g/mol
LogP4.01
Rot. Bonds4

About 1-(2-nitronaphthalen-1-yl)ethyl 2-methylpropanoate

1-(2-nitronaphthalen-1-yl)ethyl 2-methylpropanoate (PubChem CID 58123079) has the molecular formula C16H17NO4 and a molecular weight of 287.32 g/mol. Its IUPAC name is 1-(2-nitronaphthalen-1-yl)ethyl 2-methylpropanoate.

Molecular Properties

Compound Name1-(2-nitronaphthalen-1-yl)ethyl 2-methylpropanoate
PubChem CID58123079
Molecular FormulaC16H17NO4
Molecular Weight287.32 g/mol
Exact Mass287.12
IUPAC Name1-(2-nitronaphthalen-1-yl)ethyl 2-methylpropanoate
SMILESCC(C)C(=O)OC(C)c1c([N+](=O)[O-])ccc2ccccc12
InChIInChI=1S/C16H17NO4/c1-10(2)16(18)21-11(3)15-13-7-5-4-6-12(13)8-9-14(15)17(19)20/h4-11H,1-3H3
InChIKeyNQPMINMCBDIDPH-UHFFFAOYSA-N
XLogP4.01
TPSA69.44 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500287.32
LogP ≤ 54.01
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'}

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Related Compounds

(2-nitronaphthalene-1-carbonyl) 2-nitronaphthalene-1-carboxylate
CID 87755782
1-methoxy-2-nitronaphthalene
CID 10899709
1-[5-(2,2-dimethylpropyl)-2-nitrophenyl]ethyl 2-methylpropanoate
CID 153300154
[2-(hydroxymethyl)-6-nitrophenyl] 2-methylpropanoate
CID 170949276
1-ethoxy-2-nitronaphthalene
CID 15811705
O-(2-nitronaphthalen-1-yl) ethanethioate
CID 57090409
2-nitro-1-(2-nitronaphthalen-1-yl)sulfanylnaphthalene
CID 172732341
1-(2,3,6-trinitrophenyl)ethyl prop-2-enoate
CID 88709330
2-methyl-3-(2-nitronaphthalen-1-yl)prop-2-enoic acid
CID 70217012
methyl 2-(4-nitronaphthalen-1-yl)oxypropanoate
CID 63690119
zinc;2-methylprop-2-enoate;2-nitronaphthalene-1-carboxylate
CID 22987460
(2-nitrophenyl)methyl naphthalene-1-carboxylate
CID 4572796

Frequently Asked Questions

What is the IUPAC name of 1-(2-nitronaphthalen-1-yl)ethyl 2-methylpropanoate?
The IUPAC name of 1-(2-nitronaphthalen-1-yl)ethyl 2-methylpropanoate (CID 58123079) is 1-(2-nitronaphthalen-1-yl)ethyl 2-methylpropanoate.
What is the SMILES notation for 1-(2-nitronaphthalen-1-yl)ethyl 2-methylpropanoate?
The canonical SMILES for 1-(2-nitronaphthalen-1-yl)ethyl 2-methylpropanoate is CC(C)C(=O)OC(C)c1c([N+](=O)[O-])ccc2ccccc12.
What is the InChIKey of 1-(2-nitronaphthalen-1-yl)ethyl 2-methylpropanoate?
The InChIKey is NQPMINMCBDIDPH-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H17NO4/c1-10(2)16(18)21-11(3)15-13-7-5-4-6-12(13)8-9-14(15)17(19)20/h4-11H,1-3H3.
What are the key properties of 1-(2-nitronaphthalen-1-yl)ethyl 2-methylpropanoate?
1-(2-nitronaphthalen-1-yl)ethyl 2-methylpropanoate has a molecular weight of 287.32 g/mol, XLogP of 4.01, 4 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(2-nitronaphthalen-1-yl)ethyl 2-methylpropanoate is sourced from PubChem (CID 58123079), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).